in Poly[(μ-2,3-diethyl-7,8-dimethylquinoxaline-κ2N:N)(2,3-diethyl-7,8-dimethylquinoxaline-κN)-μ-nitrato-κ2O:O'-nitrato-κ2O,O'-disilver(I)] By journals.iucr.org Published On :: 2024-03-21 The structure of the title compound, [C14H18N2)2Ag2](NO3)2, contains subtle differences in ligand, metal, and counter-anion coordination. One quinoxaline ligand uses one of its quinoxaline N atoms to bond to one silver cation. That silver cation is bound to a second quinoxaline which, in turn, is bound to a second silver atom; thereby using both of its quinoxaline N atoms. A nitrate group bonds with one of its O atoms to the first silver and uses the same oxygen to bond to a silver atom (related by symmetry to the second), thereby forming an extended network. The second nitrate group on the other silver bonds via two nitrate O atoms; one silver cation therefore has a coordination number of three whereas the second has a coordination number of four. One of the quinoxaline ligands has a disordered ethyl group. Full Article text
in Bis[2,6-bis(1H-benzimidazol-2-yl)pyridine]ruthenium(II) bis(hexafluoridophosphate) diethyl ether trisolvate By journals.iucr.org Published On :: 2024-03-28 The title compound, [Ru(C19H13N5)2](PF6)2·3C4H10O, was obtained from the reaction of Ru(bimpy)Cl3 [bimpy is 2,6-bis(1H-benzimidazol-2-yl)pyridine] and bimpy in refluxing ethanol followed by recrystallization from diethyl ether/acetonitrile. At 125 K the complex has orthorhombic (Pca21) symmetry. It is remarkable that the structure is almost centrosymmetric. However, refinement in space group Pbcn leads to disorder and definitely worse results. It is of interest with respect to potential catalytic reduction of CO2. The structure displays N—H⋯O, N—H⋯F hydrogen bonding and significant π–π stacking and C—H⋯π stacking interactions. Full Article text
in 13-Nitrobenzo[a][1,4]benzothiazino[3,2-c]phenoxazine By journals.iucr.org Published On :: 2024-04-26 In the title compound, C22H11N3O3S, dihedral angle between the phenyl rings on the periphery of the molecule is 8.05 (18)°. In the crystal, aromatic π–π stacking distance and short C—H⋯O contacts are observed. The maximum absorption occurs at 688 nm. Full Article text
in Bis[2,3-bis(thiophen-2-yl)pyrido[3,4-b]pyrazine]silver(I) perchlorate methanol disolvate By journals.iucr.org Published On :: 2024-04-26 The title compound, [Ag(C15H9N3S2)2]ClO4·2CH3OH, is monoclinic. The AgI atom is coordinated by pyrido N atoms and is two-coordinate; however, the AgI atom has nearby O atoms that can be assumed to be weakly bonded – one from the perchlorate anion and one from the methanol solvate molecule. One of the thienyl groups on a 2,3-bis(thiophen-2-yl)pyrido[3,4-b]pyrazine is flipped disordered and was refined to occupancies of 68.4 (6) and 31.6 (6)%. Full Article text
in mer-Bis(quinoline-2-carboxaldehyde 4-ethylthiosemicarbazonato)nickel(II) methanol 0.33-solvate 0.67-hydrate By journals.iucr.org Published On :: 2024-04-26 In the title compound, [Ni(C13H13N4S)2]·0.33CH3OH·0.67H2O, the NiII atom is coordinated by two tridentate quinoline-2-carboxaldehyde 4-ethylthiosemicarbazonate ligands in a distorted octahedral shape. At 100 K, the crystal symmetry is monoclinic (space group P21/n). A mixture of water and methanol crystallizes with the title complex, and one of the ethyl groups in the coordinating ligands is disordered over two positions, with an occupancy ratio of 58:42. There is intermolecular hydrogen bonding between the solvent molecules and the amine and thiolate groups in the ligands. No other significant interactions are present in the crystal packing. Full Article text
in Redetermination of germacrone type II based on single-crystal X-ray data By journals.iucr.org Published On :: 2024-04-26 The extraction and purification procedures, crystallization and crystal structure refinement (single-crystal X-ray data) of germacrone type II, C15H22O, are presented. The structural results are compared with a previous powder X-ray synchrotron study [Kaduk et al. (2022). Powder Diffr. 37, 98–104], revealing significant improvements in terms of accuracy and precision. Hirshfeld atom refinement (HAR), as well as Hirshfeld surface analysis, give insight into the intermolecular interactions of germacrone type II. Full Article text
in Poly[3-methylpyridinium [(μ2-dihydrogen phosphito)bis(μ3-hydrogen phosphito)dizinc]] By journals.iucr.org Published On :: 2024-04-26 In the title compound, {(C6H8N)[Zn2(HPO3)2(H2PO3)]}n, the constituent ZnO4, HPO3 and H2PO3 polyhedra of the inorganic component are linked into (010) sheets by Zn—O—P bonds (mean angle = 134.4°) and the layers are reinforced by O—H⋯O hydrogen bonds. The protonated templates are anchored to the inorganic sheets via bifurcated N—H⋯(O,O) hydrogen bonds. Full Article text
in Benzo[a][1,4]benzothiazino[3,2-c]phenothiazine By journals.iucr.org Published On :: 2024-04-30 The title compound, C22H12N2S2, crystallizes in space group P21/c with four molecules in the asymmetric unit. The heterocyclic molecule is quasi-planar with a dihedral angle between the phenyl rings on the periphery of the molecule of 1.73 (19)°. Short H⋯S (2.92 Å) and C—H⋯π [2.836 (3) Å] contacts are observed in the crystal with shorted π–π stacking distances of 3.438 (3) Å along the b axis. Surprisingly, and unlike a closely related material, this molecule readily forms large crystals by sublimation and by slow evaporation from dichloromethane. The maximum absorbance in the UV-Vis spectrum is at 533 nm. Emission was measured upon excitation at 533 nm with a fluorescence λmax of 658 nm and cutoff of 900 nm. Full Article text
in (2E,2'E)-1,1'-([1,1'-Biphenyl]-4,4'-diyl)bis[3-(dimethylamino)prop-2-en-1-one] By journals.iucr.org Published On :: 2024-04-26 The title compound, C22H24N2O2, crystallizes in space group P21/n. The molecular structure is almost planar except for a tilt of the phenyl rings. The allyl groups on both ends exhibit the trans-form and the connected N atoms show sp2 character. The molecules are stacked and assembled along the c-axis direction by C—H⋯π interactions. Full Article text
in (SC,RS)-Bromido(N-{4-methyl-1-[(4-methylphenyl)sulfanyl]pentan-2-yl}-N'-(pyridin-2-yl)imidazol-2-ylidene)palladium(II) bromide By journals.iucr.org Published On :: 2024-04-26 The molecule of the title NCNHCS pincer N-heterocyclic carbene palladium(II) complex, [PdBr(C21H25N3S)]Br, exhibits a slightly distorted square-planar coordination at the palladium(II) atom, with the five-membered chelate ring nearly planar. The six-membered chelate ring adopts an envelope conformation. Upon chelation, the sulfur atom becomes a stereogenic centre with an RS configuration induced by the chiral carbon of the precursor imidazolium salt. There are intramolecular C—H⋯Br—Pd hydrogen bonds in the structure. The two interstitial Br atoms, as the counter-anion of the structure, are both located on crystallographic twofold axes and are connected to the complex cations via C—H⋯·Br hydrogen bonds. Full Article text
in 4-(1H-2,3-Dihydronaphtho[1,8-de][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide By journals.iucr.org Published On :: 2024-04-26 The title compound, C17H17BN3I, is a type of diazaborinane featuring substitution at the 1, 2, and 3 positions of the nitrogen–boron six-membered heterocycle. The organic molecule has a planar structure, the dihedral angle between the pyridyl ring and the fused ring system being 3.46 (4)°. In the crystal, molecules are stacked in a head-to-tail manner. The iodide ion makes close contacts with three organic molecules and supports the alternating stack. Full Article text
in 4-(1H-2,3-Dihydronaphtho[1,8-de][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide monohydrate By journals.iucr.org Published On :: 2024-04-26 The cation of the title hydrated salt, C17H17BN3+·I−·H2O, is a diazaborinane featuring substitution at the 1, 2, and 3 positions in the nitrogen–boron six-membered heterocycle. The cation is approximately planar with a dihedral angle between the pyridyl ring and the diazaborinane ring system of 5.40 (5)°. In the crystal, the cations stack along [100] in an alternating head-to-tail manner, while the iodide ion and water molecule form one-dimensional hydrogen-bonded chains beside the cation stack. The cation stacks and I−–water chains are crosslinked by N—H⋯I and N—H⋯O hydrogen bonds. Full Article text
in (5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-ido-κN1)(1,4,8,11-tetraazacyclotetradecane-κ4N)zinc(II) perchlorate By journals.iucr.org Published On :: 2024-05-21 In the structure of the title complex, [Zn(C4H2FN2O2)(C10H24N4)]ClO4, the zinc(II) ion forms coordination bonds with the four nitrogen atoms of cyclam (1,4,8,11-tetraazacyclotetradecane or [14]aneN4) as well as with the nitrogen atom of a deprotonated 5-fluorouracil ion (FU−). Cyclam adopts a trans-I type conformation within this structure. The coordination structure of the zinc(II) ion is a square pyramid with a distorted base plane formed by the four nitrogen atoms of the cyclam. FU− engages in intermolecular hydrogen bonding with neighboring FU− molecules and with the cyclam molecule. Full Article text
in Chlorido(2-{(2-hydroxyethyl)[tris(hydroxymethyl)methyl]amino}ethanolato-κ5N,O,O',O'',O''')copper(II) By journals.iucr.org Published On :: 2024-05-24 The title complex, [Cu(C8H18NO5)Cl] or [Cu(H4bis-tris)Cl], was obtained starting from the previously reported [Cu(H5bis-tris)Cl]Cl compound. The deprotonation of the aminopolyol ligand H5bis-tris {[bis(2-hydroxyethyl)amino]tris(hydroxymethyl)methane, C8H19NO5} promotes the formation of a very strong O—H⋯O intermolecular hydrogen bond, characterized by an H⋯O separation of 1.553 (19) Å and an O—H⋯O angle of 178 (4)°. The remaining hydroxy groups are also engaged in hydrogen bonds, forming R22(8), R44(16), R44(20) and R44(22) ring motifs, which stabilize the triperiodic supramolecular network. Full Article text
in 2-(10-Bromoanthracen-9-yl)-N-phenylaniline By journals.iucr.org Published On :: 2024-05-31 In the title compound, C26H18BrN, the central benzene ring makes dihedral angles with its adjacent anthracene ring system and pendant benzene ring of 87.49 (13) and 62.01 (17)°, respectively. The N—H moiety is sterically blocked from forming a hydrogen bond, but weak C—H⋯π interactions occur in the extended structure. Full Article text
in Tetrakis(2,4,6-trimethylanilido)tin(IV) By journals.iucr.org Published On :: 2024-05-31 Transamination of Sn(NMe2)4 with H2NMes (Mes is 2,4,6-trimethylphenyl, C9H11) led to the formation of the title compound, [Sn(C9H12N)4] or Sn(NHMes)4, which crystallizes in the tetragonal space group Poverline{4}21c, with four formula units per unit cell. The molecular structure consists of a central tin(IV) atom, which is surrounded by four NHMes groups. Sn(NHMes)4 possesses crystallographically imposed overline{4} symmetry. The SnN4 coordination polyhedron is best described as a compressed bisphenoid. Full Article text
in (S)-2-Carboxyethyl l-cysteinyl sulfone By journals.iucr.org Published On :: 2024-05-31 The title compound {systematic name: (2S)-2-azaniumyl-3-[(2-carboxyethane)sulfonyl]propanoate}, C6H11NO6S, forms enantiopure crystals in the monoclinic space group P21 and exists as a zwitterion, with a protonated α-amino group and a deprotonated α-carboxyl group. Both the carboxyl groups and the amino group are involved in an extensive multicentered intermolecular hydrogen-bonding scheme. In the crystal, the diperiodic network of hydrogen bonds propagates parallel to (101) and involves interconnected heterodromic R43(10) rings. Electrostatic forces are major contributors to the structure energy, which was estimated by DFT calculations as Etotal = −333.5 kJ mol−1. Full Article text
in Poly[[{μ2-5-[(dimethylamino)(thioxo)methoxy]benzene-1,3-dicarboxylato-κ4O1,O1':O3,O3'}(μ2-4,4'-dipyridylamine-κ2N4:N4')cobalt(II)] dimethylformamide hemisolvate monohydrate] By journals.iucr.org Published On :: 2024-06-04 In the crystal structure of the title compound, {[Co(C11H9NSO5)(C10H9N3)]0.5C3H7NO·H2O}n or {[Co(dmtb)(dpa)]·0.5DMF·H2O}n (dmtb2– = 5-[(dimethylamino)thioxomethoxy]-1,3-benzenedicarboxylate and dpa = 4,4'-dipyridylamine), an assembly of periodic [Co(C11H9NSO5)(C10H9N3)]n layers extending parallel to the bc plane is present. Each layer is constituted by distorted [CoO4N2] octahedra, which are connected through the μ2-coordination modes of both dmtb2– and dpa ligands. Occupationally disordered water and dimethylformamide (DMF) solvent molecules are located in the voids of the network to which they are connected through hydrogen-bonding interactions. Full Article text
in Chlorido[5,10,15,20-tetrakis(quinoline-7-carboxamido)porphinato]iron(III) By journals.iucr.org Published On :: 2024-06-04 The title compound, [Fe(C84H52N12O4)Cl], crystallizes in space group C2/c. The central FeIII cation (site symmetry 2) is coordinated in a fivefold manner, with four pyrrole N atoms of the porphyrin core in the basal sites and one Cl atom (site symmetry 2) in the apical position, which completes a slightly distorted square-pyramidal environment. The porphyrin macrocycle shows a characteristic ruffled-shape distortion and the iron atom is displaced out of the porphyrin plane by 0.42 Å with the average Fe—N distance being 2.054 (4) Å; the Fe—Cl bond length is 2.2042 (7) Å. Intermolecular C—H⋯N and C—H⋯O hydrogen bonds occur in the crystal structure. Full Article text
in (2,5-Dimethylimidazole){N,N',N'',N'''-[porphyrin-5,10,15,20-tetrayltetra(2,1-phenylene)]tetrakis(pyridine-3-carboxamide)}manganese(II) chlorobenzene disolvate By journals.iucr.org Published On :: 2024-06-04 In the title compound, [Mn(C68H44N12O4)(C5H8N2)]·2C6H5Cl, the central MnII ion is coordinated by four pyrrole N atoms of the porphyrin core in the basal sites and one N atom of the 2,5-dimethylimidazole ligand in the apical site. Two chlorobenzene solvent molecules are also present in the asymmetric unit. Due to the apical imidazole ligand, the Mn atom is displaced out of the 24-atom porphyrin mean plane by 0.66 Å. The average Mn—Np (p = porphyrin) bond length is 2.143 (8) Å, and the axial Mn—NIm (Im = 2,5-dimethylimidazole) bond length is 2.171 (8) Å. The structure displays intermolecular and intramolecular N—H⋯O, N—H⋯N, C—H⋯O and C—H⋯N hydrogen bonding. The crystal studied was refined as a two-component inversion twin. Full Article text
in Bis{(S)-(−)-N-[(2-biphenyl)methylidene]-1-(4-methoxyphenyl)ethylamine-κN}dichloridopalladium(II) By journals.iucr.org Published On :: 2024-06-16 The PdII complex bis{(S)-(−)-N-[(biphenyl-2-yl)methylidene]1-(4-methoxyphenyl)ethanamine-κN}dichloridopalladium(II), [PdCl2(C22H21NO)2], crystallizes in the monoclinic Sohncke space group P21 with a single molecule in the asymmetric unit. The coordination environment around the palladium is slightly distorted square planar. The N—Pd—Cl bond angles are 91.85 (19), 88.10 (17), 89.96 (18), and 90.0 (2)°, while the Pd—Cl and Pd—N bond lengths are 2.310 (2) and 2.315 (2) Å and 2.015 (2) and 2.022 (6) Å, respectively. The crystal structure features intermolecular N—H⋯Cl and intramolecular C—H⋯Pd interactions, which lead to the formation of a supramolecular framework structure. Full Article text
in Bis(8-hydroxyquinolinium) naphthalene-1,5-disulfonate tetrahydrate By journals.iucr.org Published On :: 2024-06-18 The interaction between 8-hydroxyquinoline (8HQ, C9H7NO) and naphthalene-1,5-disulfonic acid (H2NDS, C10H8O6S2) in aqueous media results in the formation of the salt hydrate bis(8-hydroxyquinolinium) naphthalene-1,5-disulfonate tetrahydrate, 2C9H8NO+·C10H6O6S22−·4H2O. The asymmetric unit comprises one protonated 8HQ+ cation, half of an NDS2– dianion symmetrically disposed around a center of inversion, and two water molecules. Within the crystal structure, these components are organized into chains along the [010] and [10overline{1}] directions through O—H⋯O and N—H⋯O hydrogen-bonding interactions, forming a di-periodic network parallel to (101). Additional stabilizing interactions such as C—H⋯O, C—H⋯π, and π–π interactions extend this arrangement into a tri-periodic network structure Full Article text
in 2-(Pyridin-4-yl)-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine By journals.iucr.org Published On :: 2024-06-28 The title compound, C15H12BN3, is a type of diazaborinane featuring substitution at 1, 2, and 3 positions in the nitrogen–boron six-membered heterocycle. It is comprised of two almost planar units, the pyridyl ring and the Bdan (dan = 1,8-diaminonaphtho) group, which subtend a dihedral angle of 24.57 (5)°. In the crystal, the molecules are linked into R44(28) hydrogen-bonding networks around the fourfold inversion axis, giving cyclic tetramers. The molecules form columnar stacks along the c axis. Full Article text
in Pinaverium bromide By journals.iucr.org Published On :: 2024-08-06 The structure of pinaverium bromide (systematic name: 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-{2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl}morpholin-4-ium bromide; C26H41Br2NO4), was determined at 110 K. It has monoclinic (P21) symmetry. It is of interest with respect to its anti-inflammatory properties. The asymmetric unit contains two independent molecules, one of which exhibits disorder of the bicyclo terminal group (occupancy factors: 0.78 and 0.22). Full Article text
in [1-(Anthracen-9-ylmethyl)-1,4,7,10-tetraazacyclododecane]chloridozinc(II) nitrate By journals.iucr.org Published On :: 2024-07-12 In the title salt, [ZnCl(C23H30N4)]NO3, the central ZnII atom of the complex cation is coordinated in a square-pyramidal arrangement by four nitrogen atoms from cyclen (1,4,7,10-tetraazacyclododecane) in the basal plane and one chlorido ligand in the apical position. The anthracene group attached to cyclen contributes to the crystal packing through intermolecular T-shaped π interactions. Additionally, the nitrate anion participates in intermolecular N—H⋯O hydrogen bonds with cyclen. Full Article text
in Bis(ethylenediammonium) μ-ethylenediaminetetraacetato-1κ3O,N,O':2κ3O'',N',O'''-bis[trioxidomolybdate(VI)] tetrahydrate By journals.iucr.org Published On :: 2024-07-12 The title compound, (C2H10N2)2[(C10H12N2O8)(MoO3)2]·4H2O, which crystallizes in the monoclinic C2/c space group, was obtained by mixing molybdenum oxide, ethylenediamine and ethylenediaminetetraacetic acid (H4edta) in a 2:4:1 ratio. The complex anion contains two MoO3 units bridged by an edta4− anion. The midpoint of the central C—C bond of the edta4− anion is located on a crystallographic inversion centre. The independent Mo atom is tridentately coordinated by a nitrogen atom and two carboxylate groups of the edta4− ligand, together with the three oxo ligands, producing a distorted octahedral coordination environment. In the three-dimensional supramolecular crystal structure, the dinuclear anions, the organoammonium counter-ions and the solvent water molecules are linked by N—H⋯Ow, N—H⋯Oedta and O—H⋯O hydrogen bonds. Full Article text
in 4-[(2-Phenylethyl)amino]benzoic acid By journals.iucr.org Published On :: 2024-08-06 The title compound, C15H15NO2, crystallizes with two molecules in the asymmetric unit. In the crystal, the two molecules associate to form an acid–acid dimer by pairwise O—H⋯O hydrogen bonds. Full Article text
in Redetermined structure of 4-(benzyloxy)benzoic acid By journals.iucr.org Published On :: 2024-08-06 In the title compound, C14H14O3, the dihedral angle between the aromatic rings is 39.76 (9)°. In the crystal, the molecules associate to form centrosymmetric acid–acid dimers linked by pairwise O—H⋯O hydrogen bonds. The precision of the geometric parameters in the present single-crystal study is about an order of magnitude better than the previous powder diffraction study [Chattopadhyay et al. (2013). CrystEngComm, 15, 1077–1085]. Full Article text
in Dichloridotetrakis(3-methoxyaniline)nickel(II) By journals.iucr.org Published On :: 2024-08-13 The reaction of nickel(II) chloride with 3-methoxyaniline yielded dichloridotetrakis(3-methoxyaniline)nickel(II), [NiCl2(C7H9NO)4], as yellow crystals. The NiII ion is pseudo-octahedral with the chloride ions trans to each other. The four 3-methoxyaniline ligands differ primarily due to different conformations about the Ni—N bond, which also affect the hydrogen bonding. Intermolecular N—H⋯ Cl hydrogen bonds and short Cl⋯Cl contacts between molecules link them into chains parallel to the b axis. Full Article text
in Methyl 2-[(Z)-5-bromo-2-oxoindolin-3-ylidene]hydrazinecarbodithioate By journals.iucr.org Published On :: 2024-08-16 The title compound, C10H8BrN3OS2, a brominated dithiocarbazate imine derivative, was obtained from the condensation reaction of S-methyldithiocarbazate (SMDTC) and 5-bromoisatin. The essentially planar molecule exhibits a Z configuration, with the dithiocarbazate and 5-bromoisatin fragments located on the same sides of the C=N azomethine bond, which allows for the formation of an intramolecular N—H⋯Ob (b = bromoisatin) hydrogen bond generating an S(6) ring motif. In the crystal, adjacent molecules are linked by pairs of N—H⋯O hydrogen bonds, forming dimers characterized by an R22(8) loop motif. In the extended structure, molecules are linked into a three-dimensional network by C—H⋯S and C—H⋯Br hydrogen bonds, C—Br⋯S halogen bonds and aromatic π–π stacking. Full Article text
in Bis[μ-3-(pyridin-2-yl)pyrazolato]bis[acetato(3,5-dimethyl-1H-pyrazole)nickel(II)] By journals.iucr.org Published On :: 2024-08-30 The title compound, [Ni2(C8H6N3)2(C2H3O2)2(C5H8N2)2] or [Ni(μ-OOCCH3)(2-PyPz)(Me2PzH)]2 (1) [2-PyPz = 3-(pyridin-2-yl) pyrazole; Me2PzH = 3,5-dimethyl pyrazole] was synthesized from Ni(OOCCH3)2·4H2O, 2-PyPzH, Me2PzH and triethylamine as a base. Compound 1 {[Ni2(C30H34N10Ni2O4)]} at 100 K has monoclinic (P21/n) symmetry and the molecules have crystallographic inversion symmetry. Molecules of 1 comprise an almost planar dinuclear NiII core with an N4O2 coordination environment. The equatorial plane consists of N3,O coordination derived from one of the bidentate acetate O atoms and three of the N atoms of the chelating 2-PyPz ligand while the axial positions are occupied by neutral Me2PzH and the second O atom of the acetate unit. The Ni atoms are bridged by the nitrogen atom of a deprotonated 2-PyPz ligand. Compound 1 exhibits various inter- and intramolecular C—H⋯O and N—H⋯O hydrogen bonds. Full Article text
in Norfloxacinium nitrate By journals.iucr.org Published On :: 2024-08-30 In the title salt [systematic name: 4-(3-carboxy-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium nitrate], C16H19FN3O3+·NO3−, proton transfer from nitric acid to the N atom of the piperazine ring of norfloxacin has occurred to form a molecular salt. In the extended structure, N—H⋯O hydrogen bonds link alternating cations and anions into [100] chains, which are reinforced by aromatic π–π stacking interactions between the quinoline moieties of the norfloxacinium cations. Full Article text
in Bis(2-carboxyquinolinium) hexachloridostannate(IV) dihydrate By journals.iucr.org Published On :: 2024-08-30 In the hydrated title salt, (C10H8NO2)2[SnCl6]·2H2O, the tin(IV) atom is located about a center of inversion. In the crystal structure, the organic cation, the octahedral inorganic anion and the water molecule of crystallization interact through O—H⋯O, N—H⋯O and O—H⋯Cl hydrogen bonds, supplemented by weak π–π stacking between neighboring cations, and C—Cl⋯π interactions. Full Article text
in Pyridinium tosylate By journals.iucr.org Published On :: 2024-08-30 The title compound (systematic name: pyridinium 4-methylbenzenesulfonate), C5H6N+·C7H7O3S−, is the pyridinium salt of para-toluenesulfonic acid. In the crystal, classical N—H⋯O hydrogen bonds as well as C—H⋯O contacts connect the cationic and anionic entities into sheets lying parallel to the ab plane. Full Article text
in Poly[tris(2-aminobutan-1-ol)copper(II) [hexakis-μ2-cyanido-κ12C:N-tetracopper(I)] bis(2-aminobutan-1-olato)aquacopper(II) monohydrate] By journals.iucr.org Published On :: 2024-08-30 The title structure, {[Cu(C4H11NO)3][Cu4(CN)6]·[Cu(C4H10NO)2(H2O)]·H2O}n, is made up of diperiodic honeycomb CuICN networks built from [Cu4(CN)6]2− units, together with two independent CuII complexes: six-coordinate [Cu(CH3CH2CH(NH2)CH2OH)3]2+ cations, and five-coordinate [Cu(CH3CH2CH(NH2)CH2O)2·H2O] neutral species. The two CuII complexes are not covalently bonded to the CuICN networks. Strong O—H⋯O hydrogen bonds link the CuII complexes into pairs and the pairs are hydrogen bonded into chains along the crystallographic b axis via the hydrate water molecule. In addition, O—H⋯(CN) and N—H⋯(CN) hydrogen bonds link the cations to the CuCN network. In the honeycomb polymeric moiety, all bridging cyanido ligands are disordered over two orientations, head-to-tail and tail-to-head, with occupancies for C and N atoms varying for each CN group. Full Article text
in catena-Poly[[(8-aminoquinoline)cobalt(II)]-di-μ-azido] By journals.iucr.org Published On :: 2024-09-06 The title coordination polymer, [Co(N3)2(C9H8N2)]n, was synthesized solvothermally. The CoII atom exhibits a distorted octahedral [CoN6] coordination geometry with a bidentate 8-aminoquinoline ligand and four azide ligands. Bridging azide ligands result in chains extending along [100]. N—H⋯N hydrogen bonds join the chains to give an extended structure with sheets parallel to (002). Full Article text
in Bis[2-(isoquinolin-1-yl)phenyl-κ2N,C1](2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline-κ2N,N')iridium(III) hexafluoridophosphate methanol monosolvate By journals.iucr.org Published On :: 2024-09-06 The title compound, [Ir(C15H10N)2(C19H12N4)]PF6·CH3OH, crystallizes in the C2/c space group with one monocationic iridium complex, one hexafluoridophosphate anion, and one methanol solvent molecule of crystallization in the asymmetric unit, all in general positions. The anion and solvent are linked to the iridium complex cation via hydrogen bonding. All bond lengths and angles fall into expected ranges compared to similar compounds. Full Article text
in Redetermined structure of methyl 3-{4,4-difluoro-2-[2-(methoxycarbonyl)ethyl]-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacen-6-yl}propionate By journals.iucr.org Published On :: 2024-09-17 In the title compound, C21H27BF2N2O4, a highly fluorescent boron–dipyrromethene dye, the methylpropionate moieties have different conformations. In the crystal, weak C—H⋯F and C—H⋯O interactions link the molecules. Some optical properties are presented. Full Article text
in Δ-Bis[(S)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolato-κ2N,O1](1,10-phenanthroline-κ2N,N')ruthenium(III) hexafluoridophosphate By journals.iucr.org Published On :: 2024-09-17 The title compound, [Ru(C12H14NO2)2(C12H8N2)]PF6 crystallizes in the tetragonal Sohnke space group P41212. The two bidentate chiral salicyloxazoline ligands and the phenanthroline co-ligand coordinate to the central RuIII atom through N,O and N,N atom pairs to form bite angles of 89.76 (15) and 79.0 (2)°, respectively. The octahedral coordination of the bidentate ligands leads to a propeller-like shape, which induces metal-centered chirality onto the complex, with a right-handed (Δ) absolute configuration [the Flack parameter value is −0.003 (14)]. Both the complex cation and the disordered PF6− counter-anion are located on twofold rotation axes. Apart from Coulombic forces, the crystal cohesion is ensured by non-classical C—H⋯O and C—H⋯F interactions. Full Article text
in Di-μ-adipato-κ4O1,O1':O6,O6'-bis[(2,2'-dipyridylamine-κ2N,N')zinc(II)] trihydrate By journals.iucr.org Published On :: 2024-09-20 The title compound, [Zn2(C6H8O4)2(C10H9N3)2]·3H2O or {Zn2[(C5H4N)2NH]2[μ-(CH2)4(COO)2]2}·3H2O, was separated from the solvothermal reaction of zinc(II) sulfate heptahydrate, 2,2'-dipyridylamine and sodium adipate. The dinuclear metal complex has a centrosymmetric structure, with the ZnII atom adopting a highly distorted octahedral coordination sphere composed of four oxygen atoms from bridging adipato ligands and two pyridine nitrogen atoms. In the crystal, the title compound aggregates into a tri-periodic supramolecular structure through intermolecular hydrogen-bonding networks of the form O—H⋯O and N—H⋯O. Full Article text
in 1,4-Dimethylpiperazine-2,3-dione By journals.iucr.org Published On :: 2024-10-04 In the title compound, C6H10N2O2, the piperazine-2,3-dione ring adopts a half-chair conformation. In the crystal, the molecules are linked by weak C—H⋯O hydrogen bonds, forming (010) sheets. Full Article text
in Methyl 2-[(Z)-5-methyl-2-oxoindolin-3-ylidene]hydrazinecarbodithioate By journals.iucr.org Published On :: 2024-10-08 The title dithiocarbazate imine, C11H11N3OS2, was obtained from the condensation reaction of S-methyldithiocarbazate (SMDTC) and 5-methylisatin. It shows a Z configuration about the imine C=N bond, which is associated with an intramolecular N—H⋯O hydrogen bond that closes an S(6) ring. In the crystal, inversion dimers linked by pairwise N—H⋯O hydrogen bonds generate R22(8) loops. The extended structure features C—H⋯S contacts as well as reciprocal carbonyl–carbonyl (C=O⋯C=O) interactions. Full Article text
in (Z)-N-(2,6-Diisopropylphenyl)-1-[(2-methoxyphenyl)amino]methanimine oxide By journals.iucr.org Published On :: 2024-10-21 The molecular structure of the title compound, C20H26N2O2 reveals non-co-planarity between the central formamidine backbone and each of the outer methoxy- and i-propyl- substituted benzene rings with dihedral angles of 7.88 (15) and 81.17 (15)°, respectively, indicating significant twists in the molecule. In the crystal, intermolecular C—H⋯O interactions, forming an R34(30) graph set, occur within a two-dimensional layer that extends along the ac plane. Full Article text
in (Z)-N-(2,6-Dimethylphenyl)-1-[(2-methoxyphenyl)amino]methanimine oxide methanol monosolvate By journals.iucr.org Published On :: 2024-10-21 In the title solvate, C16H18N2O2·CH4O, the dihedral angles between the formamidine backbone and the pendant 2-methoxyphenyl and 2,6-dimethylphenyl groups are 14.84 (11) and 81.61 (12)°, respectively. In the crystal, the components are linked by C—H⋯O, O—H⋯O and C—H⋯ π hydrogen bonds, generating a supramolecular chain that extends along the crystallographic a-axis direction. Full Article text
in (1H-Benzodiazol-2-ylmethyl)diethylamine By journals.iucr.org Published On :: 2024-10-31 In the crystal of the title compound, C12H17N3, the molecules are linked by N—H⋯N hydrogen bonds, generating a C(4) chain extending along the c-axis direction. One of the ethyl groups is disordered over two sets of sites with a refined occupancy ratio of 0.582 (15):0.418 (15). Full Article text
in meso-5,15-Bis[3-(isopropylidenegalactopyranoxy)phenyl]-10,20-bis(4-methylphenyl)porphyrin By journals.iucr.org Published On :: 2024-10-24 The crystal structure of a glycosylated porphyrin (P_Gal2) system, C70H70N4O12, where two isopropylidene protected galactose moieties are attached to the meso position of a substituted tetraaryl porphyrin is reported. This structure reveals that the parent porphyrin is planar, with the galactose moieties positioned above and below the porphyrin macrocycle. This orientation likely prevents porphyrin–porphyrin H-type aggregation, potentially enhancing its efficiency as a photosensitizer in photodynamic therapy. Notable non-bonding C—H⋯O and C—H⋯π interactions among adjacent P_Gal2 systems are observed in this crystal network. Additionally, the tolyl groups of each porphyrin can engage in π–π interactions with the delocalized π-systems of neighboring porphyrins. Full Article text
in 1-Ethoxy-3-[4-(ethoxycarbonyl)phenyl]-3-hydroxy-1-oxopropan-2-aminium chloride By journals.iucr.org Published On :: 2024-10-31 The title compound, C14H20NO5+·Cl−, was prepared as a racemate of R,R- and S,S-enantiomers by reduction of the corresponding hydroxyiminoketone. In the crystal, layers are formed via hydrogen bridges of four ammonium groups to chloride ions; these lamellae are connected via interdigitated benzoic ester groups. Full Article text
in Benzilic acid: a monoclinic polymorph By journals.iucr.org Published On :: 2024-10-31 The title compound, C14H12O3, is an α-hydroxycarboxylic acid whose orthorhombic polymorph has been reported earlier [Qiu et al. (2007). Inorg. Chim. Acta, 360, 1819–1824]. The asymmetric unit contains two complete molecules. Classical hydrogen bonds, as well as C—H⋯O contacts, connect the molecules to infinite chains along the crystallographic c-axis direction. Full Article text
in 2-Amino-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile By journals.iucr.org Published On :: 2024-11-08 The crystal structure of the title compound, C14H12N2O2S, reveals two symmetrically independent molecules within the asymmetric unit. Each molecule contains a chromenone core attached to a 2-thiophene ring, cyano, and amino groups. The 2-thiophene ring of one of the two molecules in the asymmetric unit was found to be disordered over two positions, with the major component having a site occupancy factor of 0.837 (2). The 2-thiophene ring is nearly orthogonal to the fused 4H-pyran ring, with dihedral angles between the two sets of planes being 89.5 (5) and 89.63 (8)°. Intermolecular hydrogen bonding, involving N—H⋯N and N—H⋯O interactions, creates two distinct motifs leading to the formation of a two-dimensional supramolecular network along the crystallographic ac plane. Full Article text
in Structural insights into 1,4-bis(neopentyloxy)pillar[5]arene and the pyridine host–guest system By journals.iucr.org Published On :: 2024-11-08 The crystal structure of 1,4-bis(neopentyloxy)pillar[5]arene, C95H140N2O10 (TbuP), featuring two encapsulated pyridine molecules, reveals significant host–guest interactions. Interestingly, the pyridine guests are positioned near the neopentyloxy substituents instead of the electron-rich aromatic core of the pillar[5]arene. This spatial arrangement suggests a preference for the pyridine molecules to engage with the aliphatic regions of the host. Detailed analysis of the structural characteristics of this host–guest system (TbuP·2Py), as well as its packing pattern within the crystal network, is presented and discussed. Full Article text