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1.
Cedric Dielemann Dominique Matt Peter G. Jones Holger Thnnessen 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(5):o247-o249
The title compound, 25,26:27,28‐bis(methylenedioxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa‐1(25)3,5,7(28),9,11,13(27),15,17,19(26),21,23‐dodecaene dichloromethane solvate, C30H24O4·CH2Cl2, possesses crystallographic twofold symmetry in both components. The calixarene shows a pinched cone conformation with an elliptical cavity, in which the guest dichloromethane solvent molecule is accommodated. The contact distance between guest and host (H⋯ring centroid = 2.44 Å) is extremely short. 相似文献
2.
Masood Parvez Kristin Braitenbach 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(8):919-920
The structure of dichloro[1‐(p‐chlorobenzyl)‐2‐(1‐pyrrolidinylmethyl‐N)‐1,3‐benzimidazole‐N3]cobalt(II), [CoCl2(C19H20ClN3)], contains a molecule of clemizole bound in a bidentate manner to cobalt through its imidazole and pyrrolidinyl N atoms, with significantly different Co—N distances of 1.976 (5) and 2.126 (5) Å, respectively. The geometry around cobalt is distorted tetrahedral, with significantly different Co—Cl distances of 2.217 (2) and 2.233 (2) Å, and the pyrrolidinyl ring is disordered. 相似文献
3.
F. Bentefrit P. Lemoine D. Nguyen‐Huy G. Morgant B. Viossat 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(8):m331-m333
The asymmetric unit of the title compound, [Ni(C11H16ClN5)2]Cl2·C3H7NO, contains one monomeric nickel(II) complex cation, two Cl− anions and one dimethylformamide solvent molecule. The Ni atom is coordinated to each of two 1‐(p‐chlorophenyl)‐5‐isopropylbiguanide (proguanil) ligands via two N atoms. The complex exhibits a square‐planar coordination, with the Ni atom lying 0.021 (2) Å out of the basal plane. The crystal packing is characterized by several hydrogen bonds. 相似文献
4.
Sangeeta Ray Banerjee Jon Zubieta 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(5):m208-m209
The title compound, methylene bis[bis(N,N‐diethylamino)carbeniumdithiocarboxylate] pentachlorooxorhenium, (C21H42N4S4)[ReCl5O], is the result of an unusual dimerization of the ligand bis(N,N‐diethylamino)carbeniumdithiocarboxylate [(Et2N)2C2S2] upon reaction with [ReOCl3(PPh3)2] in chloroform under reflux conditions. The compound was obtained as a dicationic moiety, with the molecular [ReOCl5]2− anion providing the charge compensation. The planes of the carbenium and thiocarboxylate moieties are nearly perpendicular to one another and the backbone C—C bond length in the N2CCS2 group is the same as a normal C—C single‐bond length. 相似文献
5.
Joanna Meszko Karol Krzymiski Antoni Konitz Jerzy Baejowski 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(8):o460-o462
The title compound, alternatively called N‐acridin‐9(10H)‐ylidene‐2,2,2‐trichloroacetamide monohydrate, C15H9Cl3N2O·H2O, crystallizes in space group P21/c with Z = 4. The acridine moieties are arranged in layers, tilted at an angle of 15.20 (4)° relative to the ac plane, while adjacent molecules pack in a head‐to‐tail manner. Acridine and water molecules form columns along the b axis held in place by a network of hydrogen bonds, which is the major factor stabilizing the lattice. The acridine molecule exhibits structural features of both the amino and imino forms, which could be due to the presence of the strong electronegative trichloroacetyl substituent at the exocyclic N atom. 相似文献
6.
Hong‐Xi Li Yong Zang Mei‐Ling Cheng Jian‐Ping Lang 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(2):m74-m77
The Zn atom in dichloro[(3,5‐dimethyl‐1H‐pyrazol‐1‐yl)methane]zinc(II), [ZnCl2(C11H16N4)], (I), is tetrahedrally coordinated by two N atoms from one bis(3,5‐dimethylpyrazolyl)methane ligand and two terminal Cl atoms. The molecule has no crystallographic symmetry. One H atom of the CH2 group of the bis(3,5‐dimethylpyrazolyl)methane ligand interacts with a Cl atom of an adjacent molecule to yield intermolecular C—H⋯Cl contacts, thereby forming a one‐dimensional zigzag chain extending along the b axis. On the other hand, in di‐μ‐chloro‐bis{chloro[(3,5‐dimethyl‐1H‐pyrazol‐1‐yl)methane]cadmium(II)}, [Cd2Cl4(C11H16N4)2], (II), each of the two crystallographically equivalent Cd atoms is pentacoordinated by two N atoms from one bis(3,5‐dimethylpyrazolyl)methane ligand, and by one terminal and two bridging Cl− anions. The molecule has a crystallographic centre of symmetry located at the mid‐point of the Cd⋯Cd line. One H atom of the CH2 group of the bis(3,5‐dimethylpyrazolyl)methane ligand interacts with a Cl atom of an adjacent molecule to produce pairwise intermolecular C—H⋯Cl contacts, thereby affording chains of molecules running along the c axis. 相似文献
7.
Pierre Thuéry Martine Nierlich Jacques Vicens Bernardo Masci 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(1):70-71
The title compound, 7,13,21,27-tetra-tert-butyl-3,17-dioxapentacyclo[23.3.1.15,9.111,15.19,23]ditriaconta-1(29),5,7,9(30),11(31),12,14,19(32),20,22,25,27-dodecaene-29,30,31,32-tetraol, crystallizes as a solvate with one molecule of chloroform and one molecule of tetrahydrofuran, C46H60O6·CHCl3·C4H8O. The calixarene assumes a cone-like conformation stabilized by intramolecular hydrogen bonds involving both phenolic and ether O atoms. The two solvent molecules are located in each of the two half-cone cavities of the calixarene. 相似文献
8.
Nack‐Do Sung Ki‐Seob Yun Jin‐Gyu Kim Il‐Hwan Suh 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(9):e370-e371
The title compound, μ‐aqua‐1:2κ2O‐pentaaqua‐1κ2O,2κ3O‐μ‐3,6‐bis(6‐methyl‐2‐pyridyl)pyridazine‐1κ2N1,N6:2κ2N2,N3‐chloro‐1κCl‐dinickel(II) trichloride trihydrate, [Ni2Cl(C16H14N4)(H2O)6]Cl3·3H2O, consists of two NiII atoms, a 3,6‐bis(6‐methyl‐2‐pyridyl)pyridazine molecule, four Cl atoms and nine water molecules. The two Ni atoms are octahedrally coordinated by N and Cl atoms, and by water molecules, and the three six‐membered rings, a pyridazine and two picolines, are planar to within 0.181 (3) Å. The crystal structure is stabilized by an intra‐ and intermolecular hydrogen‐bonding scheme involving water–water and water–chlorine interactions. 相似文献
9.
Sergiy V. Rosokha Jian Jiang Lu Sergey M. Dibrov Jay K. Kochi 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(8):o464-o466
The title compound, C6H2N6O10·2C2H4Cl2, forms layered stacks of pentanitroaniline molecules, which possess twofold symmetry. The voids between these stacks are occupied by dichloroethane molecules, which reside near a 2/m symmetry element and display pseudo‐inversion symmetry. The C atoms in one of the two solvent molecules are threefold disordered. In the pentanitroaniline molecule, considerable distortion of the benzenoid ring, coupled with the short C—N(H2) bond and out‐of‐plane NO2 twistings, point to significant intramolecular `push–pull' charge transfer at the amino‐ and nitro‐substituted (ortho and para) positions, as theoretically quantified by natural bond orbital analysis of the π‐electron density. 相似文献
10.
Egla Y. Bivin‐Castro Sylvain Berns Jaime Escalante Guillermo Mendoza‐Díaz 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(5):m205-m207
In the cationic complex present in the title compound, chloro[2‐(4‐imidazolyl‐κN1)ethylamine‐κN](1,10‐phenanthroline‐κ2N,N′)copper(II) chloride monohydrate, [CuCl(C5H9N3)(C12H8N2)]Cl·H2O, the metal centre adopts a five‐coordinate geometry, ligated by the two phenanthroline N atoms, two amine N atoms of the histamine ligand (one aliphatic and one from the imidazole ring) and a chloro ligand. The geometry around the Cu atom is a distorted compressed trigonal bipyramid, with one phenanthroline N and one imidazole N atom in the axial positions, and the other phenanthroline N atom, the histamine amine N atom and the chloro ligand in the equatorial positions. The structure includes an uncoordinated water molecule, and a Cl− ion to complete the charge. The water molecule is hydrogen bonded to both Cl− ions (coordinated and uncoordinated), and exhibits a close Cu⋯H contact in the equatorial plane of the bipyramid. 相似文献
11.
Ivica ?ilovi Dubravka Matkovi‐alogovi Zora Popovi Vibor Roje 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(7):m351-m352
In the crystal structure of the title compound, [Zn(C18H14NO2)2]·C2H6O, the Zn atom displays a highly distorted octahedral coordination involving the O and N atoms of two molecules of the Schiff base 1‐[N‐(2‐methoxyphenyl)iminomethyl]naphthalen‐2(1H)‐one, which acts as an O,N,O′‐tridentate ligand. The ethanol molecule is bound to the methoxy group of one ligand molecule via a hydrogen bond. 相似文献
12.
Smriti Khera Michael D. Carducci Jian‐Qiao Gu Barbara N. Timmermann 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(11):o773-o775
The structure of an iridolactone isolated from Valeriana laxiflora was established as (4R,4aR,6S,7S,7aS)‐6‐hydroxy‐7‐hydroxymethyl‐4‐methylperhydrocyclopenta[c]pyran‐1‐one chloroform solvate, C10H16O4·CHCl3. The two rings are cis‐fused. The δ‐lactone ring adopts a slightly twisted half‐chair conformation with approximate planarity of the lactone group and the cyclopentane ring adopts an envelope conformation. The hydroxy group, the hydroxymethyl group and the methyl group all have β orientations. The absolute configuration was determined using anomalous dispersion data enhanced by the adventitious inclusion of a chloroform solvent molecule. Hydrogen bonding, crystal packing and ring conformations are discussed in detail. 相似文献
13.
A. Abdul Ajees S. Parthasarathy S. Manikandan R. Raghunathan 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(4):473-475
The title compound, C23H15Cl2NO3, crystallizes with two independent molecules in the asymmetric unit. The chromanone moiety consists of a benzene ring fused with a six‐membered heterocyclic ring which adopts a sofa conformation. The five‐membered spiroisoxazoline ring is in an envelope conformation. The p‐chlorophenyl rings bridged by the five‐membered ring are nearly perpendicular to each other. The chromanone moiety of one molecule packs into the cavity formed by the p‐chlorophenyl rings of a second molecule through the formation of C—H?π interactions. The structure is stabilized by weak C—H?O, C—H?Cl and C—H?π interactions. 相似文献
14.
Miao Du Xian-He Bu Kumar Biradha 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(2):199-200
The title compound, C24H12N6·CHCl3, crystallizes in the monoclinic system in space group P21/c. The structure consists of one molecule of diquinoxalino[2,3-a:2′,3′-c]phenazine (Dqpz), which is a large delocalized π-electron system, and a chloroform solvent molecule. There exist weak intermolecular C—H⃛N and π–π interactions between adjacent Dqpz molecules. 相似文献
15.
Eleonora Freire Sergio Baggio Juan Carlos Muoz Ricardo Baggio 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(8):m299-m301
The structure of the title compound, [Ni(ths)(bbip)(dmf)]·H2O [ths is thiosulfate, S2O3; bbip is 2,6‐bis(1H‐benzimidazol‐2‐yl)pyridine, C21H13N5; and dmf is dimethylformamide, C3H7NO], is monomeric, with the nickel ion octahedrally surrounded by an N,N′,N′′‐tridentate bbip molecule, an S,O‐bidentate ths molecule and an O‐monodentate dmf molecule. The H atoms of the hydration water molecule and the amino groups of bbip are involved in hydrogen bonding and determine a spatial organization of broad layers parallel to (001), which are connected by weak interactions. 相似文献
16.
Elizabeth George Subramania Vivekanandan Kandasamy Sivakumar 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(10):1208-1209
In the title compound, sodium N‐chlorobenzenesulfonamide sesquihydrate, Na+·C6H5ClNO2S?·1.5H2O, the sodium ion exhibits octahedral coordination by O atoms from three water molecules and by three sulfonyl O atoms of three different N‐chlorobenzenesulfonamide anions. A two‐dimensional polymeric layer consists of units, each comprising two face‐sharing octahedra which share four corners with four other such units, the layer running parallel to the ab plane. The water molecules participate in hydrogen bonds of the types O—H?O, O—H?N and O—H?Cl. 相似文献
17.
Jarmila Duskova Jiri Labsky Ivana Cisarova Tereza Skalova Jan Dohnalek Jindrich Hasek 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(9):o563-o566
The asymmetric unit of the title compound, C11H5D16N2O2·0.33H2O, is formed by three crystallographically independent piperidin‐1‐yloxyl molecules and a molecule of water. The molecules are crosslinked by nine hydrogen bonds into layers parallel with the ac plane. The water molecule contributes to the stability of the low‐symmetry arrangement by four hydrogen bonds. 相似文献
18.
Hong‐Tao Zhang Ting Shao Hua‐Qin Wang Xiao‐Zeng You 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(7):m259-m261
The asymmetric unit of the title compound, {[Ni(C12H6N2O4)(H2O)3]·H2O}n, is composed of a lattice water molecule and a nickel(II) ion that is coordinated by three water molecules and the two N atoms of a 2,2′‐bipyridine‐3,3′‐dicarboxylate ligand. The twist of the 2,2′‐bipyridine‐3,3′‐dicarboxylate unit and the coordination of one carboxylate group to a symmetry‐related NiII atom generate a helical chain that runs along the b axis. Intrahelical hydrogen bonds participate in controlling the orientation of the helices, and both right‐handed and left‐handed helices are connected by interhelical hydrogen bonds into two‐dimensional sheets. 相似文献
19.
Andrew Hempel Norman Camerman Donald Mastropaolo Arthur Camerman 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(8):1048-1049
In the title compound, dimethyl({5‐[2‐(1‐methylamino‐2‐nitroethenylamino)ethylthiomethyl]‐2‐furyl}methyl)ammonium chloride, C13H23N4O3S+·Cl?, protonation occurs at the dimethylamino N atom. The ranitidine molecule adopts an eclipsed conformation. Bond lengths indicate extensive electron delocalization in the N,N′‐dimethyl‐2‐nitro‐1,1‐ethenediamine system of the molecule. The nitro and methylamino groups are trans across the side chain C=C double bond, while the ethylamino and nitro groups are cis. The Cl? ions link molecules through hydrogen bonds. 相似文献
20.
Xiao‐Ping Wang Panagiotis Angaridis F. Albert Cotton Carlos A. Murillo 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(2):m71-m73
The title compound, [Ru2(C13H11N2)3(C2H3O2)(C2H3N)]BF4·0.5CH2Cl2 or [Ru2(μ‐DPhF)3(μ‐O2CMe)(MeCN)]BF4·0.5CH2Cl2, where DPhF is N,N′‐diphenylformamidinate, crystallized as dark‐blue block‐shaped crystals. In the unit cell, the diruthenium cation lies on a general position, and the BF4− anions reside on two independent special positions with crystallographic twofold symmetry. Disorder was observed for one of the phenyl groups in the formamidinate ligand, the axial acetonitrile molecule and the interstitial dichloromethane molecule. The compound, which exhibits a long Ru—Ru bond of 2.4131 (5) Å, is the first {Ru2}5+ formamidinate species that is both equatorially and axially functionalized so that it can be used as a precursor for polymeric paramagnetic supramolecular assemblies. 相似文献