world news 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
world news 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
world news 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
world news 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
world news 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
world news [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
world news 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
world news 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
world news 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
world news 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
world news 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
world news 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
world news Synthesis and crystal structure of [Cs([2.2.2]crypt)]2[Mo(CO)5] By scripts.iucr.org Published On :: 2019-09-12 Reduction of the heteroleptic metal carbonyl complex Mo(CO)3(η5-Cp)H with the metallic salt Cs5Bi4 in the presence of [2.2.2]crypt (= 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane) in liquid ammonia led to single crystals of bis[(4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)caesium] pentacarbonylmolybdate, [Cs(C18H36N2O6)]2[Mo(CO)5] or [Cs([2.2.2]crypt)]2[Mo(CO)5]. The twofold negatively charged anionic complex corresponds to the 18 valence electron rule. It consists of an Mo atom coordinated by five carbonyl ligands in a shape intermediate between trigonal–bipyramidal and square-pyramidal. The Mo—C distances range from 1.961 (3) to 2.017 (3) Å, and the C≡O distances from 1.164 (3) to 1.180 (4) Å. Full Article text
world news 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
world news 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
world news (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
world news 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
world news 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
world news 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
world news 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
world news 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
world news 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
world news 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
world news 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
world news 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
world news 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
world news 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
world news 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
world news (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
world news 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
world news 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
world news 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
world news 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
world news 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
world news [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
world news 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
world news 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
world news 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
world news (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
world news 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
world news 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
world news (2,2'-Bipyridine-κ2N,N')(pyridine-2,6-dicarboxylato-κ2N,O)palladium(II) monohydrate By scripts.iucr.org Published On :: 2019-12-06 In the title compound, [Pd(C7H3NO4)(C10H8N2)]·H2O, the PdII cation is four-coordinated in a distorted square-planar coordination geometry defined by the two N atoms of the 2,2'-bipyridine ligand, one O atom and one N atom from the pyridine-2,6-dicarboxylate anion. The complex and solvent water molecule are linked by intermolecular hydrogen bonds. In the crystal, the complex molecules are stacked in columns along the a axis. Full Article text
world news 1,1,3,3-Tetraethyl-5-nitroisoindoline By scripts.iucr.org Published On :: 2019-12-17 The title compound, C16H24N2O2, previously obtained as a yellow oil, exhibits a rather low melting point close to room temperature 297–298 K). In the molecule, the isoindoline ring system is approximately planar and coplanar to the nitro group, forming a dihedral angle of 5.63 (15)°. In the crystal, only weak N—H⋯O and C—H⋯π interactions are observed, linking molecules into chains parallel to the [101] direction. Full Article text
world news 6,6'-[(3,3'-Di-tert-butyl-5,5'-dimethoxy-1,1'-biphenyl-2,2'-diyl)bis(oxy)]bis(dibenzo[d,f][1,3,2]dioxaphosphepine) benzene monosolvate By scripts.iucr.org Published On :: 2019-12-10 The crystal structure of the benzene monosolvate of the well known organic diphosphite ligand BIPHEPHOS, C46H44O8P2·C6H6, is reported for the first time. Single crystals of BIPHEPHOS were obtained from a benzene solution after layering with n-heptane at room temperature. One specific property of this type of diphosphite structure is the twisting of the biphenyl units. In the crystal, C—H⋯π contacts and π–π stacking interactions [centroid-to-centroid distance = 3.8941 (15) Å] are observed. Full Article text
world news Diethyl 4-(3-chlorophenyl)-2,6-diphenyl-1,4-dihydropyridine-3,5-dicarboxylate By scripts.iucr.org Published On :: 2019-12-10 In the title compound, C29H26ClNO4, the dihydropyridine ring adopts a shallow boat conformation. The mean plane of the dihydropyridine ring (all atoms) subtends dihedral angles of 66.54 (1), 73.71 (1) and 79.47 (1)° with the two phenyl rings and the chlorophenyl ring, respectively. In the crystal, N—H⋯O hydrogen bonds link the molecules into [001] chains. Full Article text
world news Poly[1-ethyl-3-methylimidazolium [tri-μ-isothiocyanato-manganate(II)]] By scripts.iucr.org Published On :: 2019-12-17 The title compound, {(C9H11N2)[Mn(NCS)3]}n, has been obtained as a side product of the salt metathesis reaction of 1-ethyl-3-methylimidazolium bromide, (EMIm)Br, and K2[Mn(NCS)4]. The structure consists of discrete 1-ethyl-3-methylimidazolium cations and an anionic two-dimensional network of manganese(II)-based complex anions, interconnected by thiocyanate ions. Every Mn2+ ion is coordinated by three S atoms of three NCS− ions and three N atoms of further three NCS− ions in a meridional octahedral fashion. Full Article text
world news 5,5'-(1-Phenylethane-1,1-diyl)bis(1H-pyrrole-2-carboxaldehyde) By scripts.iucr.org Published On :: 2019-12-17 In the title compound, C18H16N2O2, the dihedral angle between the pyrrole rings is 79.47 (9)°, with the N—H groups approximately orthogonal (H—N⋯N—H pseudo torsion angle = −106°). In the crystal, N—H⋯O hydrogen bonds link the molecules into [11overline{1}] chains. A C—H⋯O interaction is also observed. Full Article text
world news 2-[4,5-Bis(4-bromophenyl)-1-(4-tert-butylphenyl)-1H-imidazol-2-yl]-4,6-dichlorophenol By scripts.iucr.org Published On :: 2019-12-24 In the title compound, C31H24Br2Cl2N2O, the dihedral angles subtended by the tert-butyl-phenyl, 4,6-dichlorophenol and 4-bromophenyl (×2) rings are 70.7 (3), 8.1 (3), 28.1 (3) and 84.2 (3)°, respectively. The orientations of the pendant rings may be related to intramolecular O—H⋯N and C—H⋯π interactions. One of the tert-butyl methyl groups is disordered over two sets of sites in a 0.54 (3):0.46 (3) ratio. In the crystal, a weak C—H⋯π interaction generates inversion dimers. Full Article text
world news Bis{2,6-bis[(E)-(4-fluorobenzylimino)methyl]pyridine}nickel(II) dinitrate dihydrate By scripts.iucr.org Published On :: 2019-12-20 In the title hydrated salt, [Ni(C21H17F2N3)2](NO3)2·2H2O, the central NiII ion is coordinated by six N atoms from two tridentate chelating 2,6-bis[(E)-(4-fluorobenzylimino)methyl]pyridine ligands. While the central NiII ion is six-coordinate, its environment is distorted from an octahedral structure because of the unequal Ni—N distances. The Ni—N bond lengths vary from 1.8642 (14) to 2.2131 (15) Å, while the N—Ni—N angles range from 79.98 (6) to 104.44 (6)°. Three coordinating sites of each chelating agent are almost coplanar with respect to the pyridine ring, and two pyridine moieties are perpendicular to each other. Two non-coordinating nitrate anions within the asymmetric unit balance the charges of the central metal ion, and are linked with two crystal water molecules, forming a water–nitrate cyclic tetrameric unit [O⋯O = 2.813 (2) to 3.062 (2) Å]. In an isolated molecule, the fluorophenyl rings of one ligand are stacked with the central ring of the other ligand via π–π interactions, with the closest centroid-to-plane distances being 3.359 (6), 3.408 (5), 3.757 (6) and 3.659 (5) Å. Full Article text
world news 4-Chloro-2-[1-(4-ethylphenyl)-4,5-diphenyl-1H-imidazol-2-yl]phenol By scripts.iucr.org Published On :: 2020-01-03 In the title compound, C29H23ClN2O, the 5-chlorophenol ring and the imidazole ring are nearly coplanar, with a dihedral angle of 15.76 (9)° between them. The ethylphenyl ring and the two phenyl rings subtend angles of 71.09 (7), 43.95 (5) and 36.53 (9)°, respectively, with the imidazole plane. An intramolecular O—H⋯N hydrogen bond supports the molecular conformation, and an intermolecular C—H⋯O interaction, originating from an ortho-phenyl H atom, stabilizes the packing arrangement. In addition, a weak C—H⋯π interaction, also involving an ortho-phenyl H atom, is observed. Full Article text