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1.
Khalid A. Al‐Farhan 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(4):o179-o180
In the title compound, C18H15OP·C7H5ClO2, the triphenylphosphine oxide molecule forms a single directed hydrogen bond with the 3‐chlorobenzoic acid molecule, with an O⃛O=P distance of 2.607 (2) Å. The C—Cl and C=O bonds adopt a cisoid conformation in the 3‐chlorobenzoic acid molecule. 相似文献
2.
Silvia Pacigov Erik Rakovský Michal Sivk Zdirad
k 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(9):m419-m422
The structure of the title compound, (C6H7N2O)6[V10O28]·2H2O, at 120 (2) K has monoclinic (C2/c) symmetry. The asymmetric unit consists of one half‐decavanadate anion of Ci symmetry, three cations and one water molecule. Each water molecule is hydrogen bonded to two decavanadate anions, thus forming a one‐dimensional chain of anions. The three‐dimensional supramolecular structure is formed by a network of N—H...O, O—H...O and C—H...O hydrogen bonds, in which the cations, anions and water molecules are involved, and by nonparallel‐displaced π‐stacking interactions between pyridine rings. As a result of hydrogen bonding, the carboxamide groups of the cations are somewhat twisted from the pyridine ring plane. 相似文献
3.
Although the loss of a C2H4O molecule from the molecular ions of the isomeric bicyclo[3.3.1]nonan-2- and 3-ones gives rise to the base peak at m/e 94 in both spectra, deuterium labelling results show that the processes leading to this ion are markedly different in the two cases. While the 2-one follows essentially (>80%) the same [M ? C2H4O]+ fragmentation pathway described for other 2-alkylcyclohexanones, the 3-one exhibits a more complex decomposition pathway in which one α-hydrogen is transferred away from the departing C2 unit and three hydrogen atoms are subsequently rearranged to the eliminated C2H4O molecule. Similar competing fragmentation schemes have been invoked to explain deuterium labelling results in cycloheptanone, 2-methylcycloheptanone and cyclooctanone. 相似文献
4.
Richard Paout Jitka Houskov Michal Duek Jaroslav Maixner Jana Cibulkov Petr Ka
er 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(10):m273-m275
The title compound, cis‐diacetonitrile[(1R,2R)‐1,2‐diaminocyclohexane‐κ2N,N′]platinum(II) dinitrate monohydrate, [Pt(C2H3N)2(C6H14N2)](NO3)2·H2O, is a molecular salt of the diaminocyclohexane–Pt complex cation. There are two formula units in the asymmetric unit. Apart from the two charge‐balancing nitrate anions, one neutral molecule of water is present. The components interact via N—H...O and O—H...O hydrogen bonds, resulting in supramolecular chains. The title compound crystallizes only from acetonitrile with residual water, with the acetonitrile coordinating to the molecule of cis‐[Pt(NO3)2(DACH)] (DACH is 1,2‐diaminocyclohexane) and the water forming a monohydrate. 相似文献
5.
Quan‐Zheng Zhang 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(9):m405-m406
In the title compound, [Zn(C7H6NO2)(NO3)(H2O)]n, the Zn atom is coordinated by two nitrate ions, one aqua molecule and two 4‐aminobenzoate ions in a distorted octahedral geometry. The structure of the compound exhibits a two‐dimensional layer, which is formed by the interconnection of [Zn(C7H6NO2)(H2O)]n chains viaμ2‐nitrate bridges or by the interconnection of [Zn(NO3)(H2O)]n chains viaμ2‐4‐aminobenzoate bridges. 相似文献
6.
Lesaw Siero Katarzyna Kie‐Kononowicz Janina Karolak‐Wojciechowska 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(2):m79-m82
The two title mononuclear compounds are four‐coordinate bis[N‐(5‐oxo‐4,4‐diphenyl‐4,5‐dihydro‐1H‐imidazolidin‐2‐ylidene)glycinato]copper(II) dimethylformamide disolvate, [Cu(C17H14N3O3)2]·2C3H7NO, (I), and five‐coordinate aquabis[N‐(5‐oxo‐4,4‐diphenyl‐4,5‐dihydro‐1H‐imidazolidin‐2‐ylidene)glycinato]copper(II) dimethylformamide disolvate, [Cu(C17H14N3O3)2(H2O)]·2C3H7NO, (II). In (I), the CuII ion lies on an inversion centre with one‐half of the complex molecule in the asymmetric unit, while in (II) there are two independent ligand molecules in the asymmetric unit, with the CuII ion and coordinated water molecule located on a general position. In both crystal structures, the complex molecules assemble in ribbons via N—H...O hydrogen‐bond networks. 相似文献
7.
Wang‐Ting Wu Feng‐Ying Chen Shui‐Yang He Huai‐Ming Hu Meng‐Lin Yang Yao‐Yu Wang 《中国化学》2006,24(5):711-713
The binuclear praseodymium(III) complex with N‐(1‐carboxyethylidene)‐salicylhydrazide (C10H10N2O4, H2L) was prepared in H2O‐C2H5OH mixed solution, and the crystal structure of [Pr2L2(HL)2(H2O)4]·3H2O·C6H6 was determined by X‐ray single crystal diffraction. The crystal complex crystallizes in the triclinic system with space group P‐1, and in the structure each Pr atom is 9‐coordinated by carboxyl O and acyl O and azomethine N atoms of two tridentate ligands to form two stable five‐membered rings sharing one side in keto‐mode and two water molecules. The coordination polyhedron around Pr3+ was described as a monocapped square antiprism geometry. In an individual molecule, four tridentate ligands were coordinated by two negative univalent (HL) and two bivalent forms (L) respectively. Two negative univalent ligands were coordinated via μ2‐bridging mode. 相似文献
8.
William Clegg Todd B. Marder Sylvain Nlate Andrew J. Scott 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(10):o603-o605
The title compound, C36H26B4F24N2O6·0.667C4H10O, has centrosymmetric tetraboradioxane molecules, half each of three of these comprising the asymmetric unit together with a molecule of diethyl ether. Disorder affects most of the CF3 groups and one ethyl group of the solvent molecule. The B4O2 rings are approximately planar and contain two B atoms with trigonal geometry and two with distorted tetrahedral geometry, the B—O bonds for the four‐coordinate B atoms being longer than those for the three‐coordinate B atoms. N—H...O hydrogen bonds link two of the crystallographically independent molecules together in chains, while the third molecule forms discrete trimolecular clusters with two solvent molecules via N—H...O hydrogen bonds. This is the first crystallographically characterized example of a tetrabora‐dioxane molecule containing both four‐ and three‐coordinate B atoms. 相似文献
9.
Jiao‐Jiao He Wen‐Xiang Chai Li Song Feng Niu Xiao‐Bin Fang 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(8):m206-m208
In the noncentrosymmetric title compound, [Cu(C4H5NO4)(C6H12N4)(H2O)] or [Cu(IDA)(HMTA)(H2O)], where IDA is iminodiacetate and HMTA is hexamethylenetetramine, the asymmetric unit consists of a whole mononuclear neutral molecule, where the CuII cation is coordinated by two carboxylate O atoms and one N atom from the IDA ligand, by one N atom from the HMTA ligand and by the O atom of the coordinated water molecule, giving rise to a CuN2O3 distorted square‐pyramidal coordination geometry. The IDA and HTMA ligands adopt terminal tri‐ and monocoordinated modes, respectively. All adjacent molecules within the ac plane are connected to each other via two pairs of O—H...O and one N—H...O hydrogen bond, forming a (4,4) supramolecular two‐dimensional network. In the unit cell, these layers stack alternately in an …ABABAB… sequence along the b axis. The optical absorption properties of this compound have been studied on powder samples, which had previously been examined by powder X‐ray diffraction. 相似文献
10.
Structural and Infrared Spectroscopic Study on Solvation of Acetylene by Protonated Water Molecules
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Xiang-tao Kong Xin Lei Qin-qin Yuan Bing-bing Zhang Zhi Zhao Dong Yang Shu-kang Jiang Dong-xu Dai Ling Jiang 《化学物理学报(中文版)》2016,29(1):31-37
The effect of solvation on the conformation of acetylene has been studied by adding one water molecule at a time. Quantum chemical calculations of the H+(C2H2)(H2O)n (n=1-5) clusters indicate that the H2O molecules prefer to form the OH…π interaction rather than the CH…O interaction. This solvation motif is different from that of neutral (C2H2)(H2O)n (n=1-4) clusters, in which the H2O molecules prefer to form the CH…O and OH…C H-bonds. For the H+(C2H2)(H2O)n cationic clusters, the first solvation shell consists of one ring structure with two OH…π H-bonds and three water molecules, which is completed at n=4. Simulated infrared spectra reveal that vibrational frequencies of OH…π H-bonded O-H stretching afford a sensitive probe for exploring the solvation of acetylene by protonated water molecules. Infrared spectra of the H+(C2H2)(H2O)n(n=1-5) clusters could be readily measured by the infrared photodissociation technique and thus provide useful information for the understanding of solvation processes. 相似文献
11.
Arthur D. Hendsbee Jason D. Masuda Adam Pirko 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(12):m466-m468
The title complex salt, [Fe(C5H5)(C13H10S2)]PF6·0.33C3H6O, obtained from an acetone–diethyl ether–dichloromethane mixture at 280 (2) K, has three cationic molecules (A–C), three hexafluoridophosphate counter‐anions and one acetone solvent molecule in the asymmetric unit. Two of the three cations contain FeCp (Cp is cyclopentadienyl) inside the fold of the heterocycle. The dihedral angles between the planes of the external (complexed and uncomplexed) benzene rings in the thianthrene molecule are 146.5 (2)° for FeCp‐out‐of‐fold molecule A, and 139.0 (3) and 142.5 (2)° for the two FeCp‐in‐fold molecules B and C, respectively. The complexed Cp and benzene rings in each molecule are almost parallel, with a dihedral angle between the planes of 0.2 (5)° for molecule A, 2.8 (5)° for B, and 2.19 (4) and 6.86 (6)° for the disordered Cp ring in C. 相似文献
12.
Ze‐Bao Zheng Xue Zhao Ji‐Kun Li Yin‐Feng Han Ning‐Ning Ji 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(11):o569-o573
The title compounds, dimethylammonium 2‐{4‐[1‐(4‐carboxymethoxyphenyl)‐1‐methylethyl]phenoxy}acetate, C2H8N+·C19H19O6−, (I), and 2,2′‐[isopropylidenebis(p‐phenyleneoxy)]diacetic acid–4,4′‐bipyridine (1/1), C19H20O6·C10H8N2, (II), are 1:1 adducts of 2,2′‐[isopropylidenebis(p‐phenyleneoxy)]diacetic acid (H2L) with dimethylammonium or 4,4′‐bipyridine. The component ions in (I) are linked by N—H...O, O—H...O and C—H...O hydrogen bonds into continuous two‐dimensional layers parallel to the (001) plane. Adjacent layers are stacked via C—H...O hydrogen bonds into a three‐dimensional network with an –ABAB– alternation of the two‐dimensional layers. In (II), two H2L molecules, one bipy molecule and two half bipy molecules are linked by O—H...N hydrogen bonds into one‐dimensional chains and rectanglar‐shaped rings. They are assembled viaπ–π stacking interactions and C—H...O hydrogen bonds into an intriguing zero‐dimensional plus one‐dimensional poly(pseudo)rotaxane motif. 相似文献
13.
Ming‐Lin Guo Chen‐Hu Guo 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(10):m342-m344
In the title complex, {[Cd2(C8H3NO6)2(C4H10N2)(H2O)4]·2H2O}n, the CdII atoms show distorted octahedral coordination. The two carboxylate groups of the dianionic 2‐nitroterephthalate ligand adopt monodentate and 1,2‐bridging modes. The piperazine molecule is in a chair conformation and lies on a crystallographic inversion centre. The CdII atoms are connected via three O atoms from two carboxylate groups and two N atoms from piperazine molecules to form a two‐dimensional macro‐ring layer structure. These layers are further aggregated to form a three‐dimensional structure via rich intra‐ and interlayer hydrogen‐bonding networks. This study illustrates that, by using the labile CdII salt and a combination of 2‐nitroterephthalate and piperazine as ligands, it is possible to generate interesting metal–organic frameworks with rich intra‐ and interlayer O—H...O hydrogen‐bonding networks. 相似文献
14.
Cindy Dring Christina Taouss Peter G. Jones 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(3):o108-o110
The title compound, C4H10N2O, crystallizes with two independent molecules in the space group Cmc21. The first molecule lies in a crystallographic mirror plane with x = 0, whereas the second molecule lies on a general position with x≃. Each molecule forms classical N—H...O=C hydrogen bonds, thereby leading to chains of molecules parallel or antiparallel, respectively, to the polar c axis. 相似文献
15.
trans‐Diaquabis(5‐carboxy‐1H‐imidazole‐4‐carboxylato‐κ2N3,O4)cobalt(II) 4,4′‐bipyridine solvate
Rong Cao Yu‐Ling Wang Wen‐Hua Bi 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(12):m609-m611
In the title compound, [Co(C5H3N2O4)2(H2O)2]·C10H8N2, the Co atom is trans‐coordinated by two pairs of N and O atoms from two monoanionic 4,5‐dicarboxyimidazole ligands, and by two O atoms from two coordinated water molecules, in a distorted octahedral geometry. The 4,4′‐bipyridine solvent molecule is not involved in coordination but is linked by an N—H⋯N hydrogen bond to the neutral [Co(C5H3N2O4)2(H2O)2] molecule. Both molecules are located on inversion centers. The crystal packing is stabilized by N—H⋯N and O—H⋯O hydrogen bonds, which produce a three‐dimensional hydrogen‐bonded network. Offset π–π stacking interactions between the pyridine rings of adjacent 4,4′‐bipyridine molecules were observed, with a face‐to‐face distance of 3.345 (1) Å. 相似文献
16.
Er‐Lei Yang Yun‐Liang Jiang Yu‐Ling Wang Qing‐Yan Liu 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(9):m231-m234
The title compound, {[Cd2(C10H12N2O8)(H2O)]·H2O}n, consists of two crystallographically independent CdII cations, one ethylenediaminetetraacetate (edta) tetraanion, one coordinated water molecule and one solvent water molecule. The coordination of one of the Cd atoms, Cd1, is composed of five O atoms and two N atoms from two tetraanionic edta ligands in a distorted pentagonal–bipyramidal coordination geometry. The other Cd atom, Cd2, is six‐coordinated by five carboxylate O atoms from five edta ligands and one water molecule in a distorted octahedral geometry. Two neighbouring Cd1 atoms are bridged by a pair of carboxylate O atoms to form a centrosymmetric [Cd2(edta)2]4− unit located on the inversion centre, which is further extended into a two‐dimensional layered structure through Cd2—O bonds. There are hydrogen bonds between the coordinated water molecules and carboxylate O atoms within the layer. The solvent water molecules occupy the space between the layers and interact with the host layers through O—H...O and C—H...O interactions. 相似文献
17.
Xiu‐Yan Wang Jia‐Jun Wang Seik Weng Ng 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(12):m401-m404
The ZnII compounds, μ‐4,4′‐ethylenedibenzoato‐bis[acetatoaqua(dipyrido[3,2‐a:2′,3′‐c]phenazine)zinc(II)] dihydrate, [Zn2(C2H3O2)2(C16H10O4)(C18H10N4)2(H2O)2]·2H2O, (I), and catena‐poly[[[aqua(pyrazino[2,3‐f][1,10]phenanthroline)zinc(II)]‐μ‐4,4′‐ethylenedibenzoato] N,N‐dimethylformamide hemisolvate], {[Zn(C16H10O4)(C14H8N4)(H2O)]·0.5C3H7NO}n, (II), display very different structures because of the influence of the N‐donor chelating ligands. In (I), the coordination geometry of each ZnII centre is distorted octahedral, involving two N atoms from one dipyrido[3,2‐a:2′,3′‐c]phenazine (L1) ligand, and four O atoms from one bis‐chelating acetate anion, one bridging 4,4′‐ethylenedibenzoate (bpea) ligand and one water molecule. Adjacent ZnII atoms are bridged by one bpea ligand to form a dinuclear complex, and the dinuclear species is centrosymmetric. Two types of π–π interactions between neighbouring dinuclear species have been found: one is between the L1 ligands, and the second is between the L1 and bpea ligands. In this way, an interesting two‐dimensional supramolecular layer is formed. The layers are further linked by O—H...O and O—H...N hydrogen bonds, generating a three‐dimensional supramolecular network. In (II), each ZnII atom is square‐pyramidally coordinated by two N atoms from one pyrazino[2,3‐f][1,10]phenanthroline ligand, three O atoms from two different bpea ligands and one water molecule. The two bpea dianions are situated across inversion centres. The bpea dianions bridge neighbouring ZnII centres, giving a one‐dimensional chain structure in the ab plane. As in (I), two types of π–π interactions between neighbouring chains complete a three‐dimensional supramolecular structure. The results indicate that the structures of the N‐donor chelating ligands are the dominant factors determining the final supramolecular structures of the two compounds. 相似文献
18.
Yue Pan Kunhao Li Wenhua Bi Jing Li 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(2):o41-o43
The cocrystallization of adamantane‐1,3‐dicarboxylic acid (adc) and 4,4′‐bipyridine (4,4′‐bpy) yields a unique 1:1 cocrystal, C12H16O4·C10H8N2, in the C2/c space group, with half of each molecule in the asymmetric unit. The mid‐point of the central C—C bond of the 4,4′‐bpy molecule rests on a center of inversion, while the adc molecule straddles a twofold rotation axis that passes through two of the adamantyl C atoms. The constituents of this cocrystal are joined by hydrogen bonds, the stronger of which are O—H...N hydrogen bonds [O...N = 2.6801 (17) Å] and the weaker of which are C—H...O hydrogen bonds [C...O = 3.367 (2) Å]. Alternate adc and 4,4′‐bpy molecules engage in these hydrogen bonds to form zigzag chains. In turn, these chains are linked through π–π interactions along the c axis to generate two‐dimensional layers. These layers are neatly packed into a stable crystalline three‐dimensional form via weak C—H...O hydrogen bonds [C...O = 3.2744 (19) Å] and van der Waals attractions. 相似文献
19.
Miguel Angel Harvey Sebastin Suarez Fabio Doctorovich Fabio D. Cukiernik Ricardo Baggio 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(5):440-444
The CoII cation in poly[[aqua(μ‐benzene‐1,2‐dicarboxylato‐κ3O1,O2:O1)(μ‐4,4′‐bipyridine‐κ2N:N′)cobalt(II)] trihydrate], {[Co(C8H4O4)(C10H8N2)(H2O)]·3H2O}n, is octahedrally coordinated by two N atoms of two 4,4′‐bipyridine ligands, three O atoms from phthalate anions and a fourth O atom from a coordinated water molecule. The packing consists of planes of coordination polymers linked by hydrogen bonds mediated by three solvent water molecules; the linkage is achieved by the water molecules forming intricate oligomeric clusters which also involve the O atoms of the phthalate ligands. 相似文献
20.
G. Y. S. K. Swamy B. Sridhar K. Ravikumar Harihara Krishnan 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(7):o437-o440
In the benzene and phenol solvates of (S)‐4‐{3‐[2‐(dimethylamino)ethyl]‐1H‐indol‐5‐ylmethyl}oxazolidin‐2‐one, viz. C16H21N3O2·C6H6, (I), and C16H21N3O2·C6H5OH, (II), the host molecule has three linked residues, namely a planar indole ring system, an ethylamine side chain and an oxazolidinone system. It has comparable features to that of sumatriptan, although the side‐chain orientations of (I) and (II) differ from those of sumatriptan. Both (I) and (II) have host–guest‐type structures. The host molecule in (I) and (II) has an L‐shaped form, with the oxazolidinone ring occupying the base and the remainder of the molecule forming the upright section. In (I), each benzene guest molecule is surrounded by four host molecules, and these molecules are linked by a combination of N—H...N, N—H...O and C—H...O hydrogen bonds into chains of edge‐fused R44(33) rings. In (II), two independent molecules are present in the asymmetric unit, with similar conformations. The heterocyclic components are connected through N—H...N, N—H...O and C—H...O interactions to form chains of edge‐fused R64(38) rings, from which the phenol guest molecules are pendent, linked by O—H...O hydrogen bonds. The structures are further stabilized by extensive C—H...π interactions. 相似文献