1 6-Nitro-1,10-phenanthrolin-5-amine By scripts.iucr.org Published On :: 2019-07-19 In the title compound, C12H8N4O2, the dihedral angle between the phenanthroline ring system and the nitro group is 23.75 (14)°. The molecule features intramolecular N—H⋯O and C—H⋯O hydrogen bonds. In the crystal, N—H⋯(N,N), C—H⋯N and C—H⋯O hydrogen bonds link the molecules into [100] chains. Full Article text
1 (S)-1-(Benzylselanyl)-3-phenylpropan-2-amine By scripts.iucr.org Published On :: 2019-07-26 In the title compound, C16H19NSe, the dihedral angle between the benzene rings is 66.49 (12) and a weak intramolecular N—H⋯Se hydrogen bond generates an S(6) ring. In the crystal, weak N—H⋯N hydrogen bonds link the molecules into [100] chains. Full Article text
1 1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethan-1-one By scripts.iucr.org Published On :: 2019-07-23 In the title compound, C8H5ClF3NO, the F—C—C=O grouping shows a syn conformation [torsion angle = 1.1 (3)°] and an intramolecular N—H⋯O hydrogen bond generates an S(6) ring. In the crystal, N—H⋯F and N—H⋯O hydrogen bonds link the molecules into [010] chains. Full Article text
1 (1,4,8,11-Tetraazacyclotetradecane)palladium(II) diiodide monohydrate By scripts.iucr.org Published On :: 2019-07-23 In the title compound, [Pd(C10H24N4)]I2·H2O, the PdII ion is four-coordinated in a slightly distorted square-planar coordination environment defined by four N atoms from a 1,4,8,11-tetraazacyclotetradecane ligand. The cationic complex, two I− anions and the solvent water molecule are linked through intermolecular hydrogen bonds into a three-dimensional network structure. Full Article text
1 (Pyridine-2,6-dicarboxylato-κ3O,N,O')(2,2':6',2''- terpyridine-κ3N,N',N'')nickel(II) dimethylformamide monosolvate monohydrate By scripts.iucr.org Published On :: 2019-07-26 In the title complex, [Ni(C7H3NO4)(C15H11N3)]·C3H7NO·H2O, the NiII ion is six-coordinated within an octahedral geometry defined by three N atoms of the 2,2':6',2''-terpyridine ligand, and two O atoms and the N atom of the pyridine-2,6-dicarboxylate di-anion. In the crystal, the complex molecules are stacked in columns parallel to the a axis being connected by π–π stacking [closest inter-centroid separation between pyridyl rings = 3.669 (3) Å]. The connections between columns and solvent molecules to sustain a three-dimensional architecture are of the type water-O—H⋯O(carbonyl) and pyridyl-, methyl-C—H⋯O(carbonyl). Full Article text
1 S-Diethylamino-S-(3-methylbenzoylimino)-S,S-diphenylsulfonium tetrafluoroborate By scripts.iucr.org Published On :: 2019-07-30 The title salt, C24H27N2OS+·BF4−, was prepared by an alkylation at the amino N atom attached to the sulfur atom of the corresponding sulfodiimide. The configuration around the sulfur atom is a slightly distorted tetrahedral geometry with two S—N bonds and two S—C bonds. The lengths of the S—N(diethylamine) and S=N(m-methylbenzoylimine) bonds are 1.619 (2) and 1.551 (2) Å, respectively. The two N—S—N—C(ethyl) and the N—S—N—C(m-methylbenzoylimine) torsion angles are −85.43 (3), 58.94 (17) and 62.03 (16)°, respectively. The dihedral angle between the two phenyl rings is 84.03 (14)°. In the crystal, C—H⋯F hydrogen bonds link the cation and anion, forming a three-dimensional network. Full Article text
1 3-(2,5-Dichlorothiophen-3-yl)-5-(2,4-dimethoxyphenyl)-1-methyl-4,5-dihydro-1H-pyrazole By scripts.iucr.org Published On :: 2019-07-26 In the title compound, C16H16Cl2N2O2S, the pyrazole ring has an envelope conformation with the C atom bearing the phenyl ring being the flap. The dihedral angles between the central pyrazole ring (all atoms) and pendant thiophene and phenyl rings are 2.00 (14) and 81.49 (12)°, respectively. In the crystal, weak C—H⋯O, Cl⋯π and π–π stacking interactions link the molecules into a three-dimensional network. Full Article text
1 Bis(μ2-4-nitrophenolato)bis(4-nitrophenolato)di-μ3-oxido-octaphenyltetratin chloroform sesquisolvate [+ solvate]: a tetranuclear stannoxane By scripts.iucr.org Published On :: 2019-08-06 The title tetranuclear stannoxane, [Sn4(C6H5)8(C6H4NO3)4O2]·1.5CHCl3·solvent, crystallized with two independent complex molecules, A and B, in the asymmetric unit together with 1.5 molecules of chloroform. There is also a region of disordered electron density, which was corrected for using the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18]. The oxo-tin core of each complex is in a planar `ladder' arrangement and each Sn atom is fivefold SnO3C2 coordinated, with one tin centre having an almost perfect square-pyramidal coordination geometry, while the other three Sn centres have distorted shapes. In the crystal, the complex molecules are arranged in layers, composed of A or B complexes, lying parallel to the bc plane. The complex molecules are linked by a number of C—H⋯O hydrogen bonds within the layers and between the layers, forming a supramolecular three-dimensional structure. Full Article text
1 6-Nitro-1,3-benzoxazole-2(3H)-thione By scripts.iucr.org Published On :: 2019-08-16 In the title compound, C7H4N2O3S, the dihedral angle between the fused ring system (r.m.s. deviation = 0.008 Å) and the nitro group at the 6-position is 7.3 (2)°. In the crystal, bifurcated N—H⋯(O,O) hydrogen bonds link the molecules into [010] chains. The chains are cross-linked by π–π stacking interactions to form (001) sheets. Full Article text
1 Crystal structure of a salt with a protonated sugar cation and a cobalt(II) complex anion: (GlcN–H, K)[Co(NCS)4]·2H2O By scripts.iucr.org Published On :: 2019-09-06 The title compound, d-(+)-glucosammonium potassium tetrathiocyanatocobaltate(II) dihydrate, K(C6H14NO5)[Co(NCS)4]·2H2O or (GlcNH)(K)[Co(NCS)4]·2H2O, has been obtained as a side product of an incomplete salt metathesis reaction of d-(+)-glucosamine hydrochloride (GlcN·HCl) and K2[Co(NCS)4]. The asymmetric unit contains a d-(+)-glucosammonium cation, a potassium cation, a tetraisothiocyanatocobalt(II) complex anion and two water molecules. The water molecules coordinate to the potassium cation, which is further coordinated via three short K+⋯SCN− contacts involving three [Co(NCS)4]2− complex anions and via three O atoms of two d-(+)-glucosammonium cations, leading to an overall eightfold coordination around the potassium cation. Hydrogen-bonding interactions between the building blocks consolidate the three-dimensional arrangement. Full Article text
1 1-(Cycloheptylidene)thiosemicarbazide By scripts.iucr.org Published On :: 2019-08-23 The asymmetric unit of the title compound, C8H15N3S, contains two independent molecules. In both molecules, the seven-membered cycloheptane ring adopts a chair conformation. An intramolecular N—H⋯N hydrogen bond is observed in both molecules, forming S(5) graph-set motifs. In the crystal, the two independent molecules are connected through N—H⋯S hydrogen bonds, forming dimers which are in turn further connected by N—H⋯S hydrogen bonds into chains along [010]. Full Article text
1 N-[3-(Prop-1-yn-1-yl)phenyl]benzenesulfonamide By scripts.iucr.org Published On :: 2019-09-03 In the title sulfanilamide derivative, C15H13NO2S, which shows significant activity against Staphylococcus aureus and Escherichia coli, the dihedral angle between the planes of the aromatic rings is 62.15 (19)° and the four-coordinate S atom adopts an almost ideal tetrahedral geometry. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds link the molecules into a three-dimensional network. Full Article text
1 5,10-Dihydroindeno[2,1-a]indene By scripts.iucr.org Published On :: 2019-08-30 The title compound, C16H12, crystallizes with four half molecules in the asymmetric unit, each of which is located on a crystallographic centre of inversion. The molecules are essentially planar. The crystal studied was a non-merohedral twin. Full Article text
1 Bis(μ2-benzoato-κ2O,O')bis(benzoato-κO)bis(ethanol-κO)bis(μ3-hydroxido)hexakis(μ-pyrazolato-κ2N,N')hexacopper(II) ethanol disolvate By scripts.iucr.org Published On :: 2019-09-03 Trinuclear copper–pyrazolate entities are present in various Cu-based enzymes and nanojar supramolecular arrangements. The reaction of copper(II) chloride with pyrazole (pzH) and sodium benzoate (benzNa) assisted by microwave radiation afforded a neutral centrosymmetric hexanuclear copper(II) complex, [Cu6(C7H5O2)4(OH)2(C3H3N2)6(C2H5OH)2]·2C2H5OH. Half a molecule is present in the asymmetric unit that comprises a [Cu3(μ3-OH)(pz)3]2+ core with the copper(II) atoms arranged in an irregular triangle. The three copper(II) atoms are bridged by an O atom of the central hydroxyl group and by three bridging pyrazolate ligands on each of the sides. The carboxylate groups show a chelating mode to one and a bridging syn,syn mode to the other two CuII atoms. The coordination environment of one CuII atom is square-planar while it is distorted square-pyramidal for the other two. Two ethanol molecules are present in the asymmetric unit, one binding to one of the CuII atoms, one as a solvent molecule. In the crystal, stabilization arises from intermolecular O—H⋯O hydrogen-bonding interactions. Full Article text
1 3-(3,5-Dichlorophenyl)benzene-1,2-diol By scripts.iucr.org Published On :: 2019-09-06 The title structure, C12H8Cl2O2, is a putative metabolite of 3,5-dichlorobiphenyl (PCB 14). The dihedral angle between the two benzene rings of the title compounds is 58.86 (4)°. In the crystal, it displays intra- and intermolecular O—H⋯O hydrogen bonding and intermolecular O—H⋯Cl hydrogen⋯chlorine interactions. The intermolecular interactions form a two-dimensional network parallel to (010). Full Article text
1 [SP-4-2]-(Acetonitrile-κN)chlorido[2-(4,6-diphenylpyridin-2-yl)phenyl-κ2C1,N]platinum(II) By scripts.iucr.org Published On :: 2019-09-20 The synthesis and crystal structure of the title PtII complex, [Pt(C23H16N)Cl(CH3CN)], based on the C,N-chelating 2,4,6-triphenylpyridine as the primary ligand, is described. The central PtII atom is in a distorted square-planar coordination environment. In the crystal, molecules are arranged via a metallophilic interaction between platinum atoms with a Pt⋯Pt contact of 7.052 (2) Å. In addition, a π–π interaction occurs. Full Article text
1 1:1 Co-crystal of 3-ethyl-4-methyl-3-pyrrolin-2-one and 3-ethyl-4-methyl-3-pyrroline-2,5-dione By scripts.iucr.org Published On :: 2019-09-10 Crystallization from a 20-year-old commercial source of 3-ethyl-4-methyl-3-pyrrolin-2-one afforded 1:1 co-crystals of this compound (C7H11NO) with its oxidized derivative, 3-ethyl-4-methyl-3-pyrroline-2,5-dione (C7H9NO2). The compound crystallizes in the space group Poverline{1}, with two molecules of each species in the asymmetric unit. These four molecules form a hydrogen-bonded tetramer with a dimer of 3-ethyl-4-methyl-3-pyrrolin-2-one as the core flanked by one molecule of the dione on each side. Full Article text
1 7-{3-Ethoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl}-5,6,8,9-tetrahydrodibenzo[c,h]acridine By scripts.iucr.org Published On :: 2019-09-06 In the title compound, C34H35NO4, the dihedral angle between the pyridine ring and attached benzene ring is 79.17 (8)°. The methoxyethoxy–ethoxy side chain is disordered over two orientations in a 0.732 (7):0.268 (7) ratio. In the crystal, very weak C—H⋯N and C—H⋯O interactions link the molecules. Full Article text
1 N,N,N-Trimethyl-1-[4-(pyridin-2-yl)phenyl]methanaminium hexafluoridophosphate By scripts.iucr.org Published On :: 2019-09-06 In the cation of the title molecular salt, C15H19N2+·PF6−, the dihedral angle between the benzene and pyridine rings is 38.21 (10)°. In the crystal, weak C—H⋯F interactions arising from methyl and methylene groups adjacent to the quaternary N atom generate (001) sheets. Full Article text
1 3,4',5,5'-Tetramethoxy-2'-methylbiphenyl-4-ol By scripts.iucr.org Published On :: 2019-09-06 The asymmetric unit of the title compound, C17H20O5, contains two independent molecules, A and B, with similar geometries [dihedral angles between the phenyl rings = 56.19 (8) and 54.98 (7)°, respectively]. Intramolecular O—H⋯O hydrogen bonds occur in both molecules. In the crystal, the A molecules form [1overline{1}0] chains linked by O—H⋯O hydrogen bonds from the hydroxyl group to one of the methoxy O atoms. The B molecules form O—H⋯O hydrogen bonds to the hydroxyl O atoms of the A molecules and thus act as fixed spacers between the chains of molecule A. Some weak C—H⋯O contacts are also present. Full Article text
1 Poly[(μ4-phenylphosphonato)zinc(II)] By scripts.iucr.org Published On :: 2019-09-06 The title two-dimensional coordination polymer, [Zn(C6H5PO3)]n, was synthesized serendipitously by reacting a tetraphosphonate cavitand Tiiii[C3H7, CH3, C6H5] and Zn(CH3COO)2·2H2O in a DMF/H2O mixture. The basic conditions of the reaction cleaved the phosphonate bridges at the upper rim of the cavitand, making them available for reaction with the zinc ions. The coordination polymer can be described as an inorganic layer in which zinc coordinates the oxygen atoms of the phosphonate groups in a distorted tetrahedral environment, while the phenyl groups, which are statistically disordered over two orientations, point up and down with respect to the layer. The layers interact through van der Waals interactions. The crystal studied was refined as a two-component twin. Full Article text
1 Bis(quinolinium) tetrabromidomanganate(II) By scripts.iucr.org Published On :: 2019-09-10 The title compound, (C9H8N)2[MnBr4], consists of two quinolinium cations and a [MnBr4]2− anion. The manganese(II) atom, which lies on a twofold rotation axis, is coordinated by four bromide ligands and exhibits a tetrahedral coordination geometry. The [MnBr4]2− anion and the quinolinium cations are linked by N—H⋯Br hydrogen bonds. π–π stacking interactions are observed between the quinolinium cations. Full Article text
1 Poly[di(μ2-2-hydroxypropanoato)cadmium] By scripts.iucr.org Published On :: 2019-09-10 The asymmetric unit of the title inorganic–organic salt, poly[di(μ2-2-hydroxypropanoato)cadmium], [Cd(C3H5O3)2]n or [Cd(Hlac)2]n (H2lac = 2-hydroxypropanoic acid), comprises of a cadmium cation and two 2-hydroxypropanoate anions. The cadmium cation exhibits a distorted pentagonal–bipyramidal coordination environment defined by the hydroxy and carbonyl O atoms of the 2-hydroxypropanoate anions. The coordination mode leads to the formation of layers extending parallel to (010). O—H⋯O hydrogen bonding between the hydroxy and carbonyl groups stabilizes the structure packing. Full Article text
1 1,1',3,3'-Tetramesitylquinobis(imidazole)-2,2'-dithione By scripts.iucr.org Published On :: 2019-09-27 The solid-state structural analysis of the title compound [systematic name: 5,11-disulfanylidene-4,6,10,12-tetrakis(2,4,6-trimethylphenyl)-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-2,8-dione], C44H44N4O2S2 [+solvent], reveals that the molecule crystallizes in a highly symmetric cubic space group so that one quarter of the molecule is crystallographically unique, the molecule lying on special positions (two mirror planes, two twofold axes and a center of inversion). The crystal structure exhibits large cavities of 193 Å3 accounting for 7.3% of the total unit-cell volume. These cavities contain residual density peaks but it was not possible to unambiguously identify the solvent therein. The contribution of the disordered solvent molecules to the scattering was removed using a solvent mask and is not included in the reported molecular weight. No classical hydrogen bonds are observed between the main molecules. Full Article text
1 (E)-1-(2-Hydroxy-6-methoxyphenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-en-1-one By scripts.iucr.org Published On :: 2019-09-27 In the title compound, C21H18O4, the dihedral angle between the naphthelene ring system (r.m.s. deviation = 0.014 Å) and the benzene ring is 9.68 (1)°. The C atom of the methoxy group of the naphthalene ring system is almost coplanar with the ring [C—O—C—C = −2.0 (3)°], whereas the C atom of the methoxy group of the phenol ring is slightly twisted [C—O—C—C = 6.2 (3)°]. An intramolecular O—H⋯O hydrogen bond generates an S(6) ring motif. Full Article text
1 3-Bromopyridine-2-carbonitrile By scripts.iucr.org Published On :: 2019-10-03 The title compound, C6H3BrN2, also known as 3-bromopicolinonitrile, was synthesized by cyanation of 2,3-dibromopyridine. In the solid state, short intermolecular Br⋯N contacts are observed. Additionally, the crystal packing is consolidated by π–π stacking interactions with centroid–centroid distances of 3.7893 (9) Å. Full Article text
1 3,3'-[(1E,1'E)-Hydrazine-1,2-diylidenebis(ethan-1-yl-1-ylidene)]bis(4-hydroxy-6-methyl-2H-pyran-2-one) By scripts.iucr.org Published On :: 2019-10-03 The title compound, C16H16N2O6, lies about an inversion centre at the mid-point of the N—N bond. The molecule features two intramolecular O—H⋯N and two C—H⋯O hydrogen bonds, each of which forms an S(6) ring motif. In the crystal, molecules are linked by C—H⋯O hydrogen bonds into infinite zigzag chains propagating along the c-axis direction. π–π stacking interactions between the pyrone rings [centroid–centroid distances = 3.975 (2) Å] stack the molecules along b. Full Article text
1 4-Amino-5-{[cyclohexyl(methyl)amino]methyl}isophthalonitrile By scripts.iucr.org Published On :: 2019-10-22 The title compound, C16H20N4, was synthesized by cyanation of bromhexine. The compound crystallizes with two unique molecules in the asymmetric unit. The substituted aniline and cyclohexane rings are inclined to one another by 37.26 (6)° in one molecule and by 22.84 (7)° in the other. In the crystal packing, intra- and intermolecular N—H⋯N hydrogen bonds and an intermolecular C—H⋯N contact were observed. Full Article text
1 Decacarbonyl(μ-ethylidenimino-1κN:2κC)-μ-hydrido-triangulo-triosmium(3 Os–Os) By scripts.iucr.org Published On :: 2019-10-22 The title complex, [Os3(C2H4N)H(CO)10] or [Os3(CO)10(μ-H)(μ-HN=C—CH3-1κN:2κC)], was synthesized in 41.6% yield by reactions between Os3(CO)11(CH3CN) and 2,4,6-trimethylhexahydro-1,3,5-triazine. The central osmium triangle has two OsI atoms bridged by a hydride ligand and a μ-HN= C—CH3-1κN:2κC triazine fragment. Three CO ligands complete the coordination sphere around each OsI atom, while the remaining Os0 atom has four CO ligands. Each Os atom exhibits a pseudo-octahedral coordination environment, discounting the bridging Os—Os bond. Full Article text
1 5,13-Bis(4-methoxyphenyl)dinaphtho[2,3-b:2',3'-d]thiophene S,S-dioxide dichloromethane hemisolvate By scripts.iucr.org Published On :: 2019-11-19 The title compound, C34H24O4S·0.5CH2Cl2, crystallizes with two independent molecules and one dichloromethane solvent molecule in the asymmetric unit. The crystal packing is consolidated by C—H⋯O hydrogen bonds. Full Article text
1 1-Isobutyl-8,9-dimethoxy-3-phenyl-5,6-dihidroimidazo[5,1-a]isoquinolin-2-ium chloride By scripts.iucr.org Published On :: 2019-10-22 The molecular salt, C23H26N2O2+·Cl−, was obtained from 1-isobutyl-8,9-dimethoxy-3-phenyl-5,6-dihydroimidazo[5,1-a]isoquinoline, which was synthesized by cyclocondensation of α-benzoylamino-γ-methyl-N-[2-(3,4-dimethoxyphenyl)ethyl]valeramide in the presence of phosphoryl chloride. The tetrahydropyridine ring adopts a twist–boat conformation. In the crystal structure, centrosymmetric dimers are formed by N—H⋯Cl and C—H⋯Cl hydrogen bonds. Full Article text
1 2,4-Dichloro-6-[(2-hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dienone By scripts.iucr.org Published On :: 2019-10-29 The title compound, C14H11Cl2NO2, has been prepared by the condensation of 3,5-dichlorosalicylaldehyde and 2-amino-4-methylphenol. The asymmetric unit consists of two independent molecules, both of which are almost planar; the dihedral angle between the two benzene rings is 10.61 (8)° for one molecule and 2.46 (8)° for the other. There is an intramolecular N—H⋯O hydrogen bond that generates S(6) ring motifs in each molecule. In the crystal, the two independent molecules are linked by O—H⋯O and C—H⋯Cl hydrogen bonds, forming a pseudo-inversion dimer. A π–π interaction, with a centroid–centroid distance of 3.6065 (12) Å, is also observed. Full Article text
1 9α-Hydroxy-4,8-dimethyl-3'-phenyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one-12-spiro-5'-isoxazole monohydrate By scripts.iucr.org Published On :: 2019-10-29 In the title compound, C22H25NO5·H2O, the ten-membered ring displays an approximate chair–chair conformation, whereas the five-membered furan ring has an envelope conformation, with the C atom of the methine group adjacent to the spiro C atom as the flap. The isoxazole ring is almost planar and its plane is slightly inclined to the plane of the attached phenyl ring. The mean plane of the furan ring is nearly perpendicular to that of the isoxazole ring, as indicated by the dihedral angle between them of 89.39 (12)°. In the crystal, the organic molecules are linked into [010] chains by O—H⋯O hydrogen bonds. The water molecule forms O—H⋯O and O—H⋯N hydrogen bonds and a weak C—H⋯O interaction is also observed. Together, these lead to a three-dimensional network. Full Article text
1 Bis[2-(dimethylamino-κN)-α,α-diphenylbenzenemethanolato-κO](tetrahydrofuran-κO)magnesium(II) By scripts.iucr.org Published On :: 2019-10-31 The title magnesium complex, [Mg(C21H20NO2)2(C4H8O)]n, exhibits two N,O-bidentate 2-(dimethylamino)-α,α-diphenylbenzenemethanolate ligands, forming two six-membered chelate rings. The distorted square-pyramidal coordination sphere of the MgII atom is completed by the O atom of a tetrahydrofuran ligand, with its O atom in the apical position. The O and N atoms are in a mutual trans arrangement. Except for two C—H⋯π interactions, no significant intermolecular interactions are observed in the crystal. Full Article text
1 1,4-Bis(2-nitrobenzyl)piperazine By scripts.iucr.org Published On :: 2019-11-05 The title compound, C18H20N4O4, was synthesized via the base-assisted reaction of piperazine and 2-nitrobenyl bromide in toluene: the complete molecule is generated by a crystallographic inversion centre in the solid state. Full Article text
1 Bis(4-hydroxy-N,N-di-n-propyltryptammonium) fumarate tetrahydrate By scripts.iucr.org Published On :: 2019-11-12 The title compound (systematic name: bis{[2-(4-hydroxy-1H-indol-3-yl)ethyl]bis(propan-2-yl)azanium} but-2-enedioate tetrahydrate), 2C16H25N2O+·C4H2O42−·4H2O, has a singly protonated DPT cation, one half of a fumarate dianion (completed by a crystallographic centre of symmetry) and two water molecules of crystallization in the asymmetric unit. A series of N—H⋯O and O—H⋯O hydrogen bonds form a three-dimensional network in the solid state. Full Article text
1 N-(tert-Butyl)-2-(2-nitrophenyl)imidazo[1,2-a]pyridin-3-amine By scripts.iucr.org Published On :: 2019-11-12 In the title compound, C17H18N4O2, the dihedral angle between the pyridine and benzene rings is 55.68 (11)°. In the crystal, N—H⋯N hydrogen bonds link the molecules into [010] chains. Full Article text
1 (4-Carboxybenzyl)triphenylphosphonium hexafluoridophosphate tetrahydrofuran monosolvate By scripts.iucr.org Published On :: 2019-11-05 The title compound, C26H22O2P+·PF6−·C4H7O, crystallizes as a cation-anion pair with a single solvent molecule in the asymmetric unit. Hydrogen bonding occurs between the carboxylic acid group on the cation and the oxygen atom of the solvent molecule. Longer hydrogen-bonding interactions are observed between fluorine atoms of the anion and H atoms on the phenyl rings of the cation. Full Article text
1 2-[1-(1,3-Dioxo-1,3-dihydro-2H-inden-2-ylidene)ethyl]hydrazinecarbothioamide By scripts.iucr.org Published On :: 2019-11-12 The title compound, C12H11N3O2S, was synthesized by a condensation reaction of 2-acetylindan-1,3-dione and thiosemicarbazide in ethanol in the presence of glacial acetic acid. The molecule adopts a thioketone form. The dihedral angle between the mean planes of 1H-inden-1,3(2H)-dione and hydrazinecarbothioamide units is 86.32 (7)°. Weak intramolecular N—H⋯O and C—H⋯O hydrogen bonds are observed. In the crystal, molecules are linked via pairs of weak intermolecular N—H⋯O hydrogen bonds, forming inversion dimers. The dimers are further linked into a three-dimensional network through N—H⋯S and N—H⋯O hydrogen bonds, and π–π interactions [centroid–centroid distances = 3.5619 (10)–3.9712 (9) Å]. Full Article text
1 2-[(1-Benzyl-1H-1,2,3-triazol-4-yl)methoxy]-1-naphthaldehyde By scripts.iucr.org Published On :: 2019-11-19 In the title compound, C21H17N3O2, the triazole ring system is inclined at dihedral angles of 4.14 (18) and 69.24 (11)° with the naphthalene ring system and phenyl ring, respectively. In the crystal, molecules are linked by C—H⋯O hydrogen bonds into double columns propagating along the b-axis direction. Full Article text
1 Ethyl 5-[(ethoxycarbonyl)oxy]-5,5-diphenylpent-2-ynoate By scripts.iucr.org Published On :: 2019-11-15 The title compound, C22H22O5, crystallizes with two molecules in the asymmetric unit, one of which shows disorder of its ethyl acetate group over two sets of sites in a 0.880 (2):0.120 (2) ratio. The C≡C distances in the two molecules are almost the same [1.1939 (16) and 1.199 (2) Å], but the Csp3—C≡C angles differ somewhat [175.92 (12) and 172.53 (16)°]. In the crystal, several weak C—H⋯O interactions are seen. Full Article text
1 5-(3-Hydroxyphenyl)-1,3,4-oxadiazole-2(3H)-thione hemihydrate By scripts.iucr.org Published On :: 2019-11-15 The title 1,3,4-oxadiazole derivative crystallizes as a hemihydrate, C8H6N2O2S·0.5H2O, with the water molecule located on a twofold rotation axis. The 1,3,4-oxadiazole molecule is essentially planar, the r.m.s. deviation of the non-H atoms being 0.0443 Å. The dihedral angle between the mean planes of the phenyl and oxadiazole rings is 6.101 (17)°. In the crystal, molecules are linked via O—H⋯S and N—H⋯O hydrogen bonds involving the water molecule, the N—H group and the thione S atom into undulating ribbons. Additional π–π interactions generate a two-dimensional supramolecular framework extending parallel to (001). Full Article text
1 Sodium [N,N'-ethylenebis(d-penicillaminato)]indate(III) tetrahydrate By scripts.iucr.org Published On :: 2019-11-19 The asymmetric unit of the title compound {systematic name: sodium [2-({2-[(1-carboxylato-2-methyl-2-sulfanidylpropyl)amino]ethyl}amino)-3-methyl-3-sulfanidylbutanoato-κ4S,N,N',S']indate(III) tetrahydrate}, Na[In(C12H20N2O4S2)]·4H2O, contains four indate(III) complex anions {[In(d-ebp)]−; d-H4ebp = N,N'-ethyelenebis(d-penicillamine)], four sodium(I) cations and sixteen water molecules. The indate(III) anions and sodium cations are alternately connected through coordination bonds between Na+ ions and the carboxylate groups of the complex anions, forming an infinite sixfold right-handed helix along the c-axis direction. In the crystal, the helices are linked by O—H⋯O hydrogen bonds between water molecules bound to Na+ ions and carboxylate groups. The crystal studied was twinned via a twofold axis about [001]. Full Article text
1 [Oxybis(ethane-1,2-diyl)]bis(dimethylammonium) octamolybdate dihydrate By scripts.iucr.org Published On :: 2019-11-19 The title compound, (C8H22N2O)2[Mo8O26]·H2O, (cis-H2L)2[β-Mo8O26]·H2O, where L = (bis[2-N,N-dimethylamino)ethyl] ether), was synthesized from bis[2-(dimethylamino)ethyl] ether and MoO3 under solvothermal conditions and characterized by multinuclear NMR and single-crystal X-ray diffraction techniques. The structure displays two [oxybis(ethane-1,2-diyl)]bis(dimethylammonium), or [cis-H2L]2+, cations, a central [β-Mo8O26]4− anionic cluster consisting of eight distorted MoO6 octahedra, and two water molecules in their deuterated form. The central anion lies across an inversion center. The [cis-H2L]2+ cations are hydrogen bonded to the central [β-Mo8O26]4− cluster via bridging water molecules. In the crystal, O—H⋯O hydrogen bonds link the components into chains along [010]. Weak C—H⋯O hydrogen bonds link these chains into a three-dimensional network. Full Article text
1 1-Nitro-4-(1-propyn-1-yl)benzene By scripts.iucr.org Published On :: 2019-11-29 The title compound, C9H7NO2, was prepared by alkynylation of 4-iodonitrobenzene with 1,3-dilithiopropyne in the presence of 1 equivalent of CuI and catalytic amounts of Pd(PPh3)2Cl2. The complete molecule is generated by crystallographic twofold symmetry with the C—N and C—C≡C—C units lying on the rotation axis. No directional interactions beyond normal van der Waals contacts could be identified in the packing. Full Article text
1 μ2-Methanol-κ2O:O-bis[(1,10-phenanthroline-κ2N,N')bis(2,3,4,5-tetrafluorobenzoato)-κO;κ2O,O'-copper(II)] By scripts.iucr.org Published On :: 2019-11-29 In the title compound, [Cu2(C7HF4O2)4(C12H8N2)2(CH3OH)], the molecule lies on a twofold rotation axis in space group C2/c. The Cu2+ ion exhibits a distorted octahedral sphere with two N atoms from the phenanthroline ligand, three O atoms from the 2,3,4,5-tetrafluorobenzoate ligands and one O atom from a methanol molecule. The distortion from an octahedral shape is a consequence of the Jahn–Teller effect of CuII and the small bite angle for the bidentate fluorobenzoate ligand [54.50 (11)°]. The methanol molecule bridges two symmetry-related CuII atoms to form the complete molecule. In the bidentate fluorobenzoate ligand, one F atom is disordered over two positions of equal occupancy. In the crystal structure, only weak intermolecular interactions are observed. Full Article text
1 Rubidium tetrafluoridobromate(III): redetermination of the crystal structure from single-crystal X-ray diffraction data By scripts.iucr.org Published On :: 2019-11-29 Single crystals of rubidium tetrafluoridobromate(III), RbBrF4, were grown by melting and recrystallizing RbBrF4 from its melt. This is the first determination of the crystal structure of RbBrF4 using single-crystal X-ray diffraction data. We confirmed that the structure contains square-planar [BrF4]− anions and rubidium cations that are coordinated by F atoms in a square-antiprismatic manner. The compound crystallizes in the KBrF4 structure type. Atomic coordinates and bond lengths and angles were determined with higher precision than in a previous report based on powder X-ray diffraction data [Ivlev et al. (2015). Z. Anorg. Allg. Chem. 641, 2593–2598]. Full Article text
1 (E)-1-(5-Methylthiophen-2-yl)-N-(4-nitrophenyl)methanimine By scripts.iucr.org Published On :: 2019-12-03 The title compound, C12H10N2O2S, was synthesized via the acid-catalyzed condensation of 4-nitroaniline and 5-methyl-2-thiophenecarboxaldehyde in a methanol–water solution. The dihedral angle between the benzene and thiophene rings is 54.62 (3)°. No directional interactions could be identified in the extended structure. Full Article text
1 Tetrakis(2,3,5,6-tetrafluorobenzenethiolato-κS)(triphenylphosphane-κP)osmium(IV): a monoclinic polymorph By scripts.iucr.org Published On :: 2019-12-06 The structure of the title compound, [Os(C6HF4S)4{P(C6H5)3}], has been previously reported [Arroyo et al. (1994). J. Chem. Soc. Dalton Trans. pp. 1819–1824], in the space group Poverline{1}. We have now obtained a monoclinic polymorph for this compound, crystallized from ethanol, while the previous form was obtained from a hexane/chloroform mixture. The molecular structure is based on a trigonal–bipyramidal OsIV coordination geometry, close to that observed previously in the triclinic form. Full Article text
1 Di-μ3-chlorido-tetra-μ2-chlorido-dichloridotetrakis(N,N-diethylethane-1,2-diamine-κ2N,N')tetracadmium(II) By scripts.iucr.org Published On :: 2019-12-06 In the title compound, [Cd4Cl8(C6H16N2)4], the Cd2+ cations and Cl− anions form M4Cl8 clusters with six of the Cl− ions bridging Cd2+ cations and two being pendant. Each Cd2+ cation has distorted octahedral coordination completed by four Cl− ions and two N atoms of the asymmetrical bidentate amino ligand. The cluster consists of pairs of face-sharing hexahedra linked by a shared edge. Full Article text