Acta Crystallographica Section E Structure Reports Online (ACTA CRYSTALLOGR E )

Publisher: International Union of Crystallography, International Union of Crystallography


Acta Crystallographica Section E: Structure Reports Online is the IUCr's first electronic-only journal. It is a new rapid communication journal for the publication of concise reports on inorganic, metal-organic and organic structures. As such it replaces the 'electronic papers' previously published in Acta Crystallographica Section C. The launch of a separate new journal for this purpose brings a number of enhancements to the electronic publication procedure.

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    Acta Crystallographica Section E website
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    Acta crystallographica. Section E, Structure reports online
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    Internet Resource, Computer File, Journal / Magazine / Newspaper

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International Union of Crystallography

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    • On author's personal web site, an employer's web site/repository, or free public servers in the subject area
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Publications in this journal

  • [Show abstract] [Hide abstract]
    ABSTRACT: The title compound, C11H12N6O2, a [pi]-conjugated triazene, crystallized with two independent molecules (A and B) in the asymmetric unit. Both molecules have an E conformation about the -N=N- bond and have slightly twisted overall conformations. In molecule A, the imidazole ring is inclined to the benzene ring by 8.12 (4)degrees, while in molecule B the two rings are inclined to one another by 7.73 (4)degrees. In the crystal, the independent molecules are linked to each other by C-H...O hydrogen bonds, forming -A-A-A- and -B-B-B- chains along [100]. The chains are linked by C-H...O and C-H...N hydrogen bonds, forming sheets lying parallel to (001). The sheets are linked by further C-H...N hydrogen bonds and [pi]-[pi] interactions [centroid-centroid distance = 3.5243 (5) A; involving the imidazole ring of molecule A and the benzene ring of molecule B], forming a three-dimensional framework structure.
    Acta Crystallographica Section E Structure Reports Online 09/2014; 70(226):229.
  • Acta Crystallographica Section E Structure Reports Online 09/2014; E70:m349-m350.
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    ABSTRACT: In the title compound, C22H19ClN2O3S, the dihedral angle between the mean planes of the thio-phene ring and the chloro-phenyl and hy-droxy-phenyl rings are 70.1 (1) and 40.2 (4)°, respectively. The benzene rings are twisted with respect to each other by 88.9 (3)°. The imine bond lies in an E conformation. Intra-molecular O-H⋯N and N-H⋯O hydrogen bonds each generate S(6) ring motifs. In the crystal, weak C-H⋯O inter-actions link the mol-ecules, forming chains along the c axis and zigzag chains along the b axis, generating sheets lying parallel to (100).
    Acta Crystallographica Section E Structure Reports Online 09/2014; 70(Pt 9):o1011-2.
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    ABSTRACT: The reaction of [Co(III)(TPP)Cl] (TPP is the dianion of 5,10,15,20-tetra-phenyl-porphyrin) with an excess of 4-nitro-aniline in di-chloro-methane leads to the title compound, [Co(III)(C44H28N4)(C6H6N2O2)2]Cl·CH2Cl2. The Co(III) ion lies on an inversion centre and is octa-hedrally coordinated by two N atoms of the NH2 groups of the two 4-nitro-aniline trans-axial ligands and four pyrrole N atoms of the porphyrin. The asymmetric unit contains one half of the [Co(III)(TPP)(4-nitro-aniline)2](+) ion complex, one chloride counter-ion (lying on a twofold rotation axis) and one half di-chloro-methane solvent mol-ecule, where the C atom lies on a twofold rotation axis. The average equatorial Co-N(pyrrole) distance (Co-Np) is 1.982 (2) Å and the axial Co-N(4-nitro-aniline) bond length is 2.006 (2) Å. The crystal packing is stabilized by an N-H⋯Cl hydrogen bond between the N atom of the amino group of the 4-nitro-aniline axial ligand and the chloride counter-ion. The supra-molecular architecture is further stabilized by weak C-H⋯π inter-actions.
    Acta Crystallographica Section E Structure Reports Online 09/2014; 70(Pt 9):m312-3.
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    ABSTRACT: MgSeO4·7H2O is isostructural with the analogous sulfate, MgSO4·7H2O, consisting of isolated [Mg(H2O)6](2+) octa-hedra and [SeO4](2-) tetra-hedra, linked by O-H⋯O hydrogen bonds, with a single inter-stitial lattice water mol-ecule. As in the sulfate, the [Mg(H2O)6](2+) coordination octa-hedron is elongated along one axis due to the tetra-hedral coordination of the two apical water mol-ecules; these have Mg-O distances of ∼2.10 Å, whereas the remaining four trigonally coordinated water mol-ecules have Mg-O distances of ∼2.05 Å. The mean Se-O bond length is 1.641 Å and is in excellent agreement with other selenates. The unit-cell volume of MgSeO4·7H2O at 10 K is 4.1% larger than that of the sulfate at 2 K, although this is not uniform; the greater part of the expansion is along the a axis of the crystal.
    Acta Crystallographica Section E Structure Reports Online 09/2014; 70(Pt 9):134-7.
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    ABSTRACT: In an attempt to grow 8-hy-droxy-quinoline-acetamino-phen co-crystals from equimolar amounts of conformers in a chloro-form-ethanol solvent mixture at room temperature, the title compound, C9H7NO, was obtained. The mol-ecule is planar, with the hy-droxy H atom forming an intra-molecular O-H⋯N hydrogen bond. In the crystal, mol-ecules form centrosymmetric dimers via two O-H⋯N hydrogen bonds. Thus, the hy-droxy H atoms are involved in bifurcated O-H⋯N hydrogen bonds, leading to the formation of a central planar four-membered N2H2 ring. The dimers are bound by inter-molecular π-π stacking [the shortest C⋯C distance is 3.2997 (17) Å] and C-H⋯π inter-actions into a three-dimensional framework. The crystal grown represents a new monoclinic polymorph in the space group P21/n. The mol-ecular structure of the present monoclinic polymorph is very similar to that of the ortho-rhom-bic polymorph (space group Fdd2) studied previously [Roychowdhury et al. (1978 ▶). Acta Cryst. B34, 1047-1048; Banerjee & Saha (1986 ▶). Acta Cryst. C42, 1408-1411]. The structures of the two polymorphs are distinguished by the different geometries of the hydrogen-bonded dimers, which in the crystal of the ortho-rhom-bic polymorph possess twofold axis symmetry, with the central N2H2 ring adopting a butterfly conformation.
    Acta Crystallographica Section E Structure Reports Online 09/2014; 70(Pt 9):o924-5.
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    ABSTRACT: The asymmetric unit of the title compound, C2H8N(+)·C4H5O4 (-), consists of two allyl-ammonium cations and two hydrogen succinate anions (Z' = 2). One of the cations has a near-perfect syn-periplanar (cis) conformation with an N-C-C-C torsion angle of 0.4 (3)°, while the other is characterized by a gauche conformation and a torsion angle of 102.5 (3)°. Regarding the anions, three out of four carboxilic groups are twisted with respect to the central C-CH2-CH2-C group [dihedral angles = 24.4 (2), 31.2 (2) and 40.4 (2)°], the remaining one being instead almost coplanar, with a dihedral angle of 4.0 (2)°. In the crystal, there are two very short, near linear O-H⋯O hydrogen bonds between anions, with the H atoms shifted notably from the donor O towards the O⋯O midpoint. These O-H⋯O hydrogen bonds form helical chains along the [011] which are further linked to each other through N-H⋯O hydrogen bonds (involving all the available NH groups), forming layers lying parallel to (100).
    Acta Crystallographica Section E Structure Reports Online 09/2014; 70(Pt 9):o917-8.
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    ABSTRACT: In the title compound, [Ni(C12H6O4)(C21H18N4)(H2O)] n , the Ni(II) cation is coordinated by three carboxyl-ate O atoms of two naphthalene-1,4-di-carboxyl-ate anions, one water mol-ecule and two N atoms of two 1,1'-(9,9-dimethyl-9H-fluoren-2,7-di-yl)di-1H-imidazole (DFDI) ligands, giving rise to a slightly distorted octa-hedral geometry. The Ni(II) ions are linked by the DFDI ligands into chains, which are further connected by the carboxyl-ate anions into double chains that elongate in the the b-axis direction. These double chains are linked by centrosymmetric pairs of O-H⋯O hydrogen bonds into layers parallel to (10-1). The asymmetric unit consists of one crystallographically independent Ni(II) cation, one carboxyl-ate and one DFDI ligand, as well as of one water mol-ecule, all of them located in general positions.
    Acta Crystallographica Section E Structure Reports Online 09/2014; 70(Pt 9):m324-5.
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    ABSTRACT: In the title compound, C21H21NO3S, the planes of the two benzene rings are nearly perpendicular to one another [dihedral angle = 84.50 (10)°] and they are oriented with respect to the plane of the thio-phene ring at dihedral angles of 59.15 (9) and 66.61 (9)°. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, forming supra-molecular chains propagating along the b-axis direction.
    Acta Crystallographica Section E Structure Reports Online 09/2014; 70(Pt 9):o1075-6.