Latest documents http://publikationen.ub.uni-frankfurt.de/index/index/ Fri, 14 Jun 2013 08:39:21 +0200 Fri, 14 Jun 2013 08:39:21 +0200 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/30055 The aromatic rings in the title compound, C13H8ClNO4, enclose a dihedral angle of 39.53 (3)°. The nitro group is almost coplanar with the ring to which it is attached [dihedral angle = 4.31 (1)°]. In the crystal, molecules are connected by C-H...O hydrogen bonds into chains running along [001]. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 A°; R factor = 0.044; wR factor = 0.105; data-to-parameter ratio = 18.9. Asma Iqbal; Toheed Akhter; Humaira Masood Siddiqi; Zareen Akhter; Michael Bolte article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/30055 Fri, 14 Jun 2013 08:39:21 +0200 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/27430 The title co-crystal, C9H9NO2·C6H6O2, is composed of one 2,6-diacetylpyridine molecule and one resorcinol molecule as the asymmetric unit. In the 2,6-diacetylpyridine molecule, the two carbonyl groups are antiperiplanar to the pyridine N atom. In the crystal, the 2,6-diacetylpyridine and resorcinol molecules are connected by two O-H...O hydrogen bonds, forming planar chains of alternating components running along [120]. Ton Quoc Cuong; Michael Bolte article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/27430 Thu, 01 Nov 2012 15:47:24 +0100 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/27429 The title compound, C23H32Cl2N2O2, a potential chiral ligand for coordination chemistry, was prepared by a two-step reaction. The molecule is located on a crystallographic centre of inversion. As a result, the methyl group bonded to the methylene group is disordered over two equally occupied positions, sharing the same site as the H atom of the chiral C atom. As a further consequence of the crystallographic centrosymmetry, the 1,2-diaminopropane unit adopts an antiperiplanar conformation and the two benzene rings are coplanar. The central chain is in an all-trans arrangement. An intramolecular O-H...N hydrogen bond makes an S(6) ring motif. A C-H...[pi] interaction links the molecules into one-dimensional chains along the [001] direction. Augusto Rivera; Dency Jose Pacheco; Jaime Ríos-Motta; Mauricio Maldonado; Michael Bolte article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/27429 Thu, 01 Nov 2012 15:41:08 +0100 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/27428 Chelidamic acid (4-hydroxypyridine-2,6-dicarboxylic acid) and 2,6-diaminopyridine react to form the title salt, C5H8N3+·C7H4NO5-; there are two formula units in the asymmetric unit. The pyridine N atom of 2,6-diaminopyridine is protonated whereas chelidamic acid is deprotonated at both carboxylate groups but protonated at the N atom; the reaction involves intra- and intermolecular proton transfer. In the crystal, each 2,6-diaminopyridinium cation participates in five strong N-H...O hydrogen bonds (including one bifurcated hydrogen bond). The crystal structure also features strong O-H...O hydrogen bonds between the chelidamate anions, leading to chains along the a axis. Ton Quoc Cuong; Michael Bolte article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/27428 Thu, 01 Nov 2012 15:24:52 +0100 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/27427 The title compound, C11H8O4, features an almost planar molecule (r.m.s. deviation = 0.033 Å for all non-H atoms). In the crystal, the molecules are linked via C-H...O hydrogen bonds, forming two-dimensional networks lying parallel to (1-21). Aamer Saeed; Aalia Ibrar; Muhammad Arshad; Michael Bolte article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/27427 Thu, 01 Nov 2012 15:02:55 +0100 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/27424 The crystal structure of the title compound, Na[(C6F5)BH3], is composed of discrete anions and cations. The sodium cations are surrounded by four anions with three short Na...B [2.848 (8), 2.842 (7) and 2.868 (8) Å] and two short Na...F contacts [2.348 (5) and 2.392 (5) Å], forming a three-dimensional network. The anion is the first structural example of a pentafluorophenyl ring carrying a BH3 group. Hannes Vitze; Hans-Wolfram Lerner; Michael Bolte article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/27424 Thu, 01 Nov 2012 14:54:22 +0100 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25862 In the title compound, C27H37N2 +·Cl−·2CH2Cl2, the cation and the anion are each located on a crystallographic mirror plane. Both of the dichloro­methane solvent mol­ecules show a disorder across a mirror plane over two equally occupied positions. Additionally, one isopropyl group is also disordered. In the crystal, the cations are connected to the chloride ions via C—H[cdots, three dots, centered]Cl hydrogen bonds. Matthias Berger; Norbert Auner; Michael Bolte article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25862 Tue, 28 Aug 2012 09:53:59 +0200 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25861 In the title compound, C27H37N2 +·Br−·2CH2Cl2, both the cation and the anion are located on a crystallographic mirror plane. Both of the dichloro­methane solvent mol­ecules show a disorder across a mirror plane over two equally occupied positions. In the crystal, the cations are connnected to the bromide ions via C—H[cdots, three dots, centered]Br hydrogen bonds. Matthias Berger; Norbert Auner; Tanja Sinke; Michael Bolte article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25861 Tue, 28 Aug 2012 09:26:34 +0200 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25859 Mol­ecules of the title compound (alternative name: butane-1,4-diyl dinicotinate), C16H16N2O4, lie on a inversion centre, located at the mid-point of the central C—C bond of the aliphatic chain, giving one half-mol­ecule per asymmetric unit. The butane chain adopts an all-trans conformation. The dihedral angle between the mean plane of the butane-3-carboxyl­ate group [for the non-H atoms, maximum deviation = 0.0871 (15) Å] and the pyridine ring is 10.83 (7)°. In the crystal, mol­ecules lie in planes parallel to (122). The structure features weak π–π inter­actions with a centroid–centroid distance of 3.9281 (11) Å. Javier Vallejos; Iván Brito; Alejandro Cárdenas; Michael Bolte article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25859 Tue, 28 Aug 2012 09:19:27 +0200 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25860 The crystal structure of the title compound, [Fe(C5H5)(CH3CN)(CO)2]BF4, of which only the coordinates of the non-H atoms of the cation have previously been reported [Fadel et al. (1979 [triangle]). Z. Anorg. Allg. Chem. 453, 98–106] has been redetermined. The FeII atom in the complex cation is coordinated by a cyclo­penta­dienyl ring, two carbonyl ligands and an acetonitrile mol­ecule displaying a three-legged piano stool structure. Three of the four F atoms of the BF4 − anion are disordered over two sets of sites, with a site-occupancy factor of 0.709 (10) for the major occupied site. Theresa Irene Kückmann; Hans-Wolfram Lerner; Michael Bolte article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25860 Tue, 28 Aug 2012 09:00:44 +0200 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25858 A new polymorph of the title compound, [Pd2(C8H18P)2(C8H19P)2], has been found. It belongs to the triclinic P-1 space group, whereas the known form [Leoni, Sommovigo, Pasquali, Sabatino & Braga (1992 [triangle]), J. Organo­met. Chem. 423, 263–270] crystallizes in the monoclinic C2/c space group. The title compound features a dinuclear palladium complex with a planar central Pd2(μ-P)2 core (r.m.s. deviation = 0.003 Å). The Pd—Pd distance of 2.5988 (5) Å is within the range of a PdI—PdI bond. The mol­ecules of both polymorphs are located on a crystallographic centre of inversion. The mol­ecular conformations of the two polymorphs are essentially identical. The crystal packing patterns, on the other hand, are slightly different. Jens Breunig; Hans-Wolfram Lerner; Michael Bolte article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25858 Tue, 28 Aug 2012 08:26:52 +0200 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25303 Mol­ecules of the title compound, C20H14O2, show approximate C s symmetry with the approximate mirror plane perpendicular to the central ring. The torsion angles about the acyclic bonds are 30.05 (15) and 30.77 (15)° in one half compared to −36.62 (14) and −18.60 (15)° in the other half of the mol­ecule. The central aromatic ring makes dihedral angles of 47.78 (4) and 51.68 (3)° with the two terminal rings. Ahmed Raza Ahsraf; Zareen Akhter; Michael Bolte article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25303 Wed, 27 Jun 2012 12:42:31 +0200 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25282 The title mol­ecule, C17H25N3O3, is built up from fused six- and five-membered rings linked to a –C10H21 chain. The fused-ring system is essentially planar, the largest deviation from the mean plane being 0.009 (2) Å. The chain is roughly perpendic­ular to this plane, making a dihedral angle of 79.5 (2)°. In the crystal, N—H[cdots, three dots, centered]O hydrogen bonds build infinite chains along [010]. There are channels in the structure containing disordered hexane. The contribution of this solvent to the scattering power was suppressed using the SQUEEZE option in PLATON [Spek (2009 [triangle]). Acta Cryst. D65, 148–155]. Younes Ouzidan; Youssef Kandri Rodi; El Mokhtar Essassi; Santiago V. Luis; Michael Bolte; Lahcen El Ammari article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25282 Mon, 25 Jun 2012 13:49:41 +0200 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25280 The structure of the title compound, C14H12N2O2 {systematic name: 2,2′-[hydrazinediylidenebis(methanylyl­idene)]diphen­ol}, has already been determined in the triclinic space group P An external file that holds a picture, illustration, etc. Object name is e-68-0o255-efi1.jpg with Z = 4 [El-Medani, Aboaly, Abdalla & Ramadan (2004 [triangle]). Spectrosc. Lett. 37, 619–632]. However, the correct space group should be P21/c with Z = 4. This structure is a new polymorph of the already known monoclinic polymorph of salicyladehyde azine, which crystallizes in space group P21/n with Z = 2. The benzene rings form a dihedral angle of 46.12 (9)°. Two intramolucular O—H[cdots, three dots, centered]N hydrogen bonds occur. Aamer Saeed; Michael Bolte; Muhammad Arshad article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25280 Mon, 25 Jun 2012 13:29:39 +0200 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25279 In the title compound, C16H17NO5, the dihydro­pyridine ring adopts a sofa conformation. In the crystal, inter­molecular N—H[cdots, three dots, centered]O hydrogen bonds link the mol­ecules into chains running along the b axis. Zeynep Gültekin; Michael Bolte; Tuncer Hökelek article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25279 Mon, 25 Jun 2012 13:22:41 +0200 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25278 In the title compound, C14H14BrNO4, the dihydro­pyridine ring adopts a screw-boat conformation. In the crystal, pairs of N—H[cdots, three dots, centered]O hydrogen bonds link the mol­ecules into inversion R 2 2(10) dimers. Zeynep Gültekin; Michael Bolte; Tuncer Hökelek article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25278 Mon, 25 Jun 2012 13:15:49 +0200 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25277 Mol­ecules of the title compound, [HgBr(C9H11)], are located on a crystallographic twofold rotation axis. Due to the mol­ecular symmetry, the HgII atom is linearly coordinated by the ipso-C of the mesityl group and the Br atom. In the crystal, mol­ecules lie in planes parallel to (001). Frank Meyer-Wegner; Tanja Sinke; Hans-Wolfram Lerner; Michael Bolte article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25277 Mon, 25 Jun 2012 13:06:15 +0200 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25270 In the title compound, [Ag(BF4)(C14H12N2O4)]n, the coordination of the Ag+ ion is trigonal–bipyramidal with the N atoms of two ethane-1,2-diyl bis­(pyridine-3-carboxyl­ate) ligands in the apical positions and three F atoms belonging to different tetra­fluorido­borate anions in the equatorial plane. The material consists of infinite chains of [Ag(C14H12N2O4)] units running along [001], held together by BF4 − bridging anions. Javier Vallejos; Iván Brito; Alejandro Cárdenas; Michael Bolte article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25270 Fri, 22 Jun 2012 17:21:16 +0200 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25214 The AuI atom of the title compound, [AuI(C12H27P)], shows an almost linear coordination, with a P—Au—I angle of 178.52 (3)° [Au—P = 2.2723 (14) Å and Au—I = 2.5626 (6) Å]. Inge Sänger; Hans-Wolfram Lerner; Tanja Sinke; Michael Bolte article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25214 Fri, 22 Jun 2012 16:55:40 +0200 http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25232 The title complex, [PdCl2(C18H15P)2]·0.5C6H6, has the PdII ion in a square-planar coordination mode (r.m.s. deviation for Pd, P and Cl atoms = 0.024 Å) with the PPh3 and Cl ligands mutually trans. The benzene solvent mol­ecule is located about a crystallographic inversion centre. The title complex is isostructural with trans-dichloridobis(triphenyl­phosphane)­palladium(II) 1,4-dichloro­benzene sesquisolvate [Kitano et al. (1983 [triangle]). Acta Cryst. C39, 1015–1017]. Frank Meyer-Wegner; Hans-Wolfram Lerner; Tanja Sinke; Michael Bolte article http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/25232 Sun, 17 Jun 2012 17:41:00 +0200