Showing papers in "Acta Crystallographica Section E: Crystallographic Communications in 2006"
17 citations
TL;DR: In this paper, a new iodo-bismuthate compound (C13H11N2O)4[Bi6I22] has been synthesized solvothermally by reacting BiI3, Zn(NO3)2·6H2O and 4,5-diaza-fluoren-9-one in a water/ethanol solvent mixture.
Abstract: The new iodobismuthate compound (C13H11N2O)4[Bi6I22] has been synthesized solvothermally by reacting BiI3, Zn(NO3)2·6H2O and 4,5-diazafluoren-9-one in a water/ethanol solvent mixture. The asymmetric unit of the compound contains two independent [N-ethyl-4,5-dafo]+ cations and one-half of a centrosymmetric [Bi6I22]4− anion. The average terminal Bi—I, Bi—μ2-I and Bi—μ3-I bond lengths in the anion are 2.8923 (2), 3.1403 (2) and 3.3022 (2) A, respectively.
11 citations
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6 citations
6 citations
TL;DR: Eu0.96MoO4 crystallizes with the scheelite-type structure in the space group I41/a as discussed by the authors, where the Eu and Mo atoms are in 4b and 4a positions with \overline{4} symmetry.
Abstract: Eu0.96MoO4 crystallizes with the scheelite-type structure in the space group I41/a. The Eu and Mo atoms are in 4b and 4a positions with \overline{4} symmetry, and the O atoms are in general 16f positions.
6 citations
TL;DR: In this paper, the title compound, [Cd(C12H27O3SSi)2(C7H9N)], is a mol-ecular heteroleptic cadmium thiolate containing an additional 3,5-dimethyl-pyridine ligand.
Abstract: The title compound, [Cd(C12H27O3SSi)2(C7H9N)], is a molecular heteroleptic cadmium thiolate containing an additional 3,5-dimethylpyridine ligand. The CdII ion is located at the centre of the trigonal bipyramid formed by five atoms, viz. two S, two O and one N. Molecules pack as discrete units, with no short intermolecular contacts.
5 citations
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TL;DR: The 3-(4-methyl-phen-yl)-1-phenyl-prop-2-enone (C16H14O) compound as discussed by the authors exhibits a significant deviation from planarity; the torsion angle of the carbonyl oxygen and the three enone C atoms is 16.3°, while the dihedral angle between the two benzene rings is 50.7°.
Abstract: The molecule of the title compound [systematic name: 3-(4-methylphenyl)-1-phenylprop-2-enone], C16H14O, displays a significant deviation from planarity; the torsion angle of the carbonyl oxygen and the three enone C atoms is 16.3 (3)°, while the dihedral angle between the two benzene rings is 50.7 (2)°.
5 citations
TL;DR: The bismuth-iodide compound [Bi2I6(C12H8N2)2] as discussed by the authors was synthesized solvothermally by reacting BiI3, Mn(CH3COO)2·4H2O, and 1,10-phenanthroline in an ethanol/water solvent mixture.
Abstract: The title bismuth-iodide compound, [Bi2I6(C12H8N2)2], has been synthesized solvothermally by reacting BiI3, Mn(CH3COO)2·4H2O, and 1,10-phenanthroline in an ethanol/water solvent mixture. The compound contains two bismuth centers that are each coordinated by a phenanthroline ligand and two terminal iodide ligands, and the bismuth centers are bridged via two additional iodide ligands to form a molecular dimer. The asymmetric unit of the compound consists of one half of a single dimer molecule located on a crystallographic inversion center.
4 citations
TL;DR: In this paper, the second ortho-rhommbic polymorph of metanilic acid (3-amino-benzene-sulfonic acid), C6H7NO3S, showed the presence of two independent and conformationally similar molcules of the zwitterionic acid in the asymmetric unit; these inter-act through hydrogen bonding to give a cyclic R22(14) association.
Abstract: The low-temperature (130 K) crystal structure of the second orthorhombic polymorph of metanilic acid (3-aminobenzenesulfonic acid), C6H7NO3S, shows the presence of two independent and conformationally similar molecules of the zwitterionic acid (3-ammoniobenzenesulfonate) in the asymmetric unit; these interact through hydrogen bonding to give a cyclic R22(14) association. Peripheral hydrogen bonding gives a three-dimensional framework polymer, such as was found in the earlier polymorph [Hall & Maslen (1965), Acta Cryst. 18, 301–306], but the overall structural make-up is significantly different.
4 citations
TL;DR: In this article, a three-dimensional supra-molecular architecture is constructed via hydrogen-bond and π-π inter-actions, where each MnII ion is octa-hedrally coordinated by two N atoms of a 1,10-phenanthroline ligand, two carboxylate O atoms of different acetylenedicarboxylates (ace2−) ligands and two coordinated water molcules.
Abstract: In the title complex, [Mn(C4O4)(C12H8N2)(H2O)2]n, each MnII ion is octahedrally coordinated by two N atoms of a 1,10-phenanthroline ligand, two carboxylate O atoms of different acetylenedicarboxylate (ace2−) ligands and two coordinated water molecules, and the octahedral units are connected by ace2− bridges, which adopt a bis-monodentate coordination mode, to form a one-dimensional structure along the [101] direction. A three-dimensional supramolecular architecture is constructed via hydrogen-bond and π–π interactions.
4 citations
TL;DR: The structure of the title compound C23H27N2O4+. C8 H5O4. 3H2O, has been determined at 130 K as discussed by the authors, where hydrogenisophthalate anions and the water molecules associate through extensive hydrogen-bonding interactions, including those with the common undulating brucinium cation layer substructures, forming a three-dimensional framework structure.
Abstract: The structure of the title compound C23H27N2O4+ . C8 H5O4 . 3H2O, has been determined at 130 K. The hydrogenisophthalate anions and the water molecules (one of which is disordered over two approximately equal sites) associate through extensive hydrogen-bonding interactions, including those with the common undulating brucinium cation layer substructures, forming a three-dimensional framework structure.
TL;DR: In the title compound, C16H14Cl2O3, the ethylvanillin group makes a dihedral angle of 6.15° with the dichloro-benzene ring as discussed by the authors.
Abstract: In the title compound, C16H14Cl2O3, the ethylvanillin group makes a dihedral angle of 6.15 (3)° with the dichlorobenzene ring. Intermolecular C—H⋯O interactions lead to trimeric associations of molecules.
TL;DR: The title compound, C20H26O5, is a naturally occurring diterpenoid epoxy-quinone as mentioned in this paper, which forms an inter-molecular O-H⋯O hydrogen bond which links the molcells into infinite chains extended along the b axis.
Abstract: The title compound, C20H26O5, is a naturally occurring diterpenoid epoxyquinone. Its geometrical parameters are normal. The hydroxy group forms an intermolecular O—H⋯O hydrogen bond which links the molecules into infinite chains extended along the b axis.
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TL;DR: The enone fragment and the benzene rings of the title compound, C15H11FO, are each planar as mentioned in this paper, and the crystal packing is stabilized by weak inter-molecular C-H⋯π inter-actions involving both aromatic rings.
Abstract: The enone fragment and the benzene rings of the title compound, C15H11FO, are each planar. The crystal packing is stabilized by weak intermolecular C—H⋯π interactions involving both aromatic rings; the molecules are stacked along the b axis.
TL;DR: In the case of C15H13BrN2OS, the dihedral angle between the two aromatic ring planes is 14.3°(1)° as discussed by the authors, which is the smallest angle known to exist.
Abstract: In the molecule of the title compound, C15H13BrN2OS, the dihedral angle between the two aromatic ring planes is 14.3 (1)°. Intermolecular N—H⋯Br hydrogen bonds link the molecules into infinite chains along [001].
TL;DR: Two diastereoisomers of the title compound, C22H17NO3, have been prepared by [3 + 2]-cyclo-addition of 3-methyl-ene-phthalide with C,N-diphenylnitrone as discussed by the authors.
Abstract: Two diastereoisomers of the title compound, C22H17NO3, have been prepared by [3 + 2]-cycloaddition of 3-methylenephthalide with C,N-diphenylnitrone. The assigned structures of these compounds were supported by NMR data. The molecular structure of the major cycloadduct was confirmed by single-crystal X-ray diffraction.
TL;DR: In this paper, the double bond in the bridge between the benzene rings displays an E configuration and π-π stacking is observed between parallel and nearly parallel benzene ring.
Abstract: Crystals of the title compound {systematic name [(1E)-1-aza-2-(3-chlorophenyl)prop-1-enyl](2,4,6-trinitrophenyl)amine}, C14H10ClN5O6, were obtained from a condensation reaction of 3-chloroacetophenone and 2,4,6-trinitrophenylhydrazine. There are two molecules in the asymmetric unit. The double bond in the bridge between the benzene rings displays an E configuration. π–π stacking is observed between parallel and nearly parallel benzene rings.
TL;DR: A bow angle was revealed in the longer ester group of C17H24O4 as discussed by the authors, which has an E configuration and shows normal values of bond lengths and angles.
Abstract: The title molecule, C17H24O4, has an E configuration and shows normal values of bond lengths and angles. A bow angle was revealed in the longer ester group. The hydroxy groups contribute to intermolecular O—H⋯O hydrogen bonds, which link the molecules into ribbons extended in the (\overline{1}10) direction.
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TL;DR: The title compound, C9H7NO2, was synthesized by mixing phthalic anhydride, a methanamine solution and triethyl-amine in toluene.
Abstract: The title compound [systematic name: 2-methylisoindoline-1,3-dione], C9H7NO2, was synthesized by mixing phthalic anhydride, a methanamine solution and triethylamine in toluene. The molecule is approximately planar for all non-H atoms.
TL;DR: Unlike the previously reported structure of the isomer O-[4-(2,2,4-trimethyl-chroman-4-yl)phenyl] N,N-dimethyl-thio-carbamate [de Vries, Bredenkamp, Jacobs & Lloyd (2005). Acta Cryst. E61, o2871-o2872], which packs in amphiphilic layers, the title compound, C21H25NO2S, (I), packs in an up-down alternating layer fashion as mentioned in this paper.
Abstract: Unlike the previously reported structure of the isomer O-[4-(2,2,4-trimethylchroman-4-yl)phenyl] N,N-dimethylthiocarbamate [de Vries, Bredenkamp, Jacobs & Lloyd (2005). Acta Cryst. E61, o2871–o2872], which packs in amphiphilic layers, the title compound, C21H25NO2S, (I), packs in an up–down alternating layer fashion.
TL;DR: In this article, the indole ring system of C10H8ClNO2 was shown to be planar in the crystal structure and linked by inter-molecular N-H⋯O hydrogen bonds, forming centrosymmetric dimers.
Abstract: In the molecule of the title compound, C10H8ClNO2, the indole ring system is planar. In the crystal structure, the molecules are linked by intermolecular N—H⋯O hydrogen bonds, forming centrosymmetric dimers.
TL;DR: The title compound, C13H30N3+·Cl−, is a phase-transfer catalyst as mentioned in this paper, whose geometry at the central C atom of the guanidinium cation, which lies on a twofold rotation axis, is almost ideal trigonal planar.
Abstract: The title compound, C13H30N3+·Cl−, is a phase-transfer catalyst. The geometry at the central C atom of the guanidinium cation, which lies on a twofold rotation axis, is almost ideal trigonal planar, with N—C—N angles of 119.8 (2) and 120.08 (11)°. The chloride anion also lies on a twofold rotation axis.
TL;DR: In this article, the planes of the two carbazole ring systems are nearly parallel, with a dihedral angle of 2.33°(19)°, and the crystal packing is stabilized only by van der Waals forces and weak C-H⋯π inter-actions.
Abstract: In the title compound, C30H28N2, each carbazole skeleton is essentially planar. The planes of the two carbazole ring systems are nearly parallel, with a dihedral angle of 2.33 (19)°. The crystal packing is stabilized only by van der Waals forces and weak C—H⋯π interactions.
TL;DR: In this article, the pyrone ring adopts a modified screw boat conformation and a trans configuration about the C=C double bond, and the styryl fragment is pseudo-equatorial on the P-Ring.
Abstract: In the title compound, C13H10O2, the pyrone ring adopts a modified screw-boat conformation and a trans configuration about the C=C double bond. The styryl fragment is pseudo-equatorial on the pyrone ring. The molecules are stabilized by intermolecular C—H⋯O interactions and form a one-dimensional zigzag chain parallel to [100].
TL;DR: The title compound, C18H15BrN2O4, was synthesized by the reaction of methyl (2-hydroxyphenyl)acetate and 3-(4-bromo)phenyl-5-chloro-methyl-1,2,4-oxadiazole.
Abstract: The title compound, C18H15BrN2O4, was synthesized by the reaction of methyl (2-hydroxyphenyl)acetate and 3-(4-bromo)phenyl-5-chloromethyl-1,2,4-oxadiazole. Weak intramolecular C—H⋯N hydrogen bonds are observed in the crystal structure.
TL;DR: Li, Wu, Tian, Fun & Chantrapromma [Acta Cryst. (2005), E61, m2701-m2703], there is an error with regard to the symmetry-code identifiers in the fourth paragraph of the Comment as discussed by the authors.
Abstract: In the paper by Li, Wu, Tian, Fun & Chantrapromma [Acta Cryst. (2005), E61, m2701–m2703], there is an error with regard to the symmetry-code identifiers in the fourth paragraph of the Comment. The corrected sentence is `The N1—H1N1⋯O3, N1—H2N1⋯S1ii, N2—H1N2⋯O1iii, N3—H1N3⋯O2iii and N3—H2N3⋯O1iv hydrogen bonds (see Table 2 for symmetry codes) link the complex cations and maleate anions into sheets parallel to the (10\overline{2}) plane (Fig. 2)'.
TL;DR: In this paper, the thia-zolium ring bearing the hydr-oxyethyl side chain is disordered over two sites about the methyl-ene bridge, and the dihedral angles are quite different from the range observed in related structures.
Abstract: In the title molecular structure, C12H18N4OS2+·2C6H2N3O7−, the thiazolium ring bearing the hydroxyethyl side chain is disordered over two sites about the methylene bridge. In the minor occupancy component, the dihedral angles are quite different from the range observed in related structures. In the crystal structure, the thiaminium cation and one of the picrate anions form a centrosymmetric hydrogen-bonded cluster. Both anions form `anionic holes' with the thiaminium cation.