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1.
Gang Xue Wen Xu Wentao Yu Qi Fang 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(1):m27-m29
The title compound, (C7H10N)[Ni(C3S5)2] or (Etpy)[Ni(dmit)2] (where Etpy is the N‐ethylpyridinium cation, C7H10N+, and dmit is the 2‐thioxo‐1,3‐dithiole‐4,5‐dithiolate dianion, C3S52−), crystallizes in the P space group with two molecules in the asymmetric unit. The [Ni(dmit)2]− monoanion has a planar D2h conformation, with the central Ni atom and the four coordinated S atoms forming an NiS4 square plane. The six‐membered ring of the Etpy cation also shows good planarity, as expected. There are two main types of disorder in the two Etpy cations. Several short intermolecular interactions are present, such as S⋯S, Ni⋯S and Ni⋯Ni, which help to form the enhanced three‐dimensional structure of the crystal. 相似文献
2.
Juan C. Castillo Rodrigo Abonía Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(5):544-548
In the molecule of 4‐(2‐chlorophenyl)pyrrolo[1,2‐a]quinoxaline, C17H11ClN2, (I), the bond lengths are consistent with electron delocalization in the two outer rings of the fused tricyclic system, with a localized double bond in the central ring. The molecules of (I) are linked into chains by a π–π stacking interaction. In (4RS)‐4‐(1,3‐benzodioxol‐6‐yl)‐4,5‐dihydropyrrolo[1,2‐a]quinoxaline, C18H14N2O2, (II), the central ring of the fused tricyclic system adopts a conformation intermediate between screw‐boat and half‐chair forms. A combination of N—H...O and C—H...π(arene) hydrogen bonds links the molecules of (II) into a sheet. Comparisons are made with related compounds. 相似文献
3.
Alexander Gutirrez Braulio Insuasty Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2011,67(1):o10-o12
The title compound, C16H14FNOS, crystallizes with Z′ = 2 in the space group P21/c. In one of the two independent molecules, the heterocyclic ring is effectively planar, but in the other molecule this ring adopts an envelope conformation. The molecules are weakly linked by two C—H...O hydrogen bonds to form C22(14) chains. Comparisons are made with some symmetrically substituted 2‐aryl‐3‐benzyl‐1,3‐thiazolidin‐4‐ones. 相似文献
4.
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
5.
Jain John T. Balasubramanian 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(8):o436-o440
Maleic acid and fumaric acid, the Z and E isomers of butenedioic acid, form 1:1 adducts with 2‐amino‐1,3‐thiazole, namely 2‐amino‐1,3‐thiazolium hydrogen maleate (2ATHM), C3H5N2S+·C4H3O4−, and 2‐amino‐1,3‐thiazolium hydrogen fumarate (2ATHF), C3H5N2S+·C4H3O4−, respectively. In both compounds, protonation of the ring N atom of the 2‐amino‐1,3‐thiazole and deprotonation of one of the carboxyl groups are observed. The asymmetric unit of 2ATHF contains three independent ion pairs. The hydrogen maleate ion of 2ATHM shows a short intramolecular O—H...O hydrogen bond with an O...O distance of 2.4663 (19) Å. An extensive hydrogen‐bonded network is observed in both compounds, involving N—H...O and O—H...O hydrogen bonds. 2ATHM forms two‐dimensional sheets parallel to the ab plane, extending as independent parallel sheets along the c axis, whereas 2ATHF forms two‐dimensional zigzag layers parallel to the bc plane, extending as independent parallel layers along the a axis. 相似文献
6.
7.
Cecilia Rodríguez de Barbarín Sylvain Berns Blanca Njera Perla Elizondo 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(10):o597-o599
Two salts of acyclic Schiff base cationic ligands, namely N,N′‐bis(2‐nitrobenzyl)propane‐1,3‐diammonium dichloride monohydrate, C17H22N4O42+·2Cl−·H2O, (I), and 2‐hydroxy‐N,N′‐bis(2‐nitrobenzyl)propane‐1,3‐diammonium dichloride, C17H22N4O52+·2Cl−, (II), were synthesized as precursors in order to obtain new acyclic and macrocyclic multidentate ligands and complexes. The cation conformations in compounds (I) and (II) are different in the solid state, although the cations are closely related chemically. Similarly, the hydrogen‐bonding networks involving ammonium cations, hydroxyl groups and chloride anions are also different. In the cation of compound (II), the hydroxyl group is disordered over two sets of sites, with occupancies of 0.785 (8) and 0.215 (8). 相似文献
8.
Joel T. Mague J. Matthew Chudomel Paul M. Lahti 《Acta Crystallographica. Section C, Structural Chemistry》2011,67(1):o43-o46
2‐Bromo‐1,3‐bis[2‐(2‐naphthyl)vinyl]benzene benzene hemisolvate, C30H21Br·0.5C6H6, (I), with two formula units in the asymmetric unit, exists in the crystal structure in a conformation in which the trans (2‐naphthyl)vinyl substituents on the central bromobenzene moiety appear as nearly fully extended `wings', while 9‐bromodinaphth[1,2‐a:2′,1′‐j]anthracene, C30H17Br, (II), adopts a highly nonplanar `manta‐ray' shape, with the H atoms in the interior of the molecule within van der Waals contact distances. The packing of the significantly twisted molecules of (I) generates large voids which are filled by benzene solvent molecules, while molecules of (II) stack compactly with all C—Br bonds parallel within the stack. 相似文献
9.
Canan Kazak Veysel T. Yilmaz Suleyman Servi Murat Koca Frank W. Heinemann 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(6):o348-o350
The title compounds, 1,3‐dibenzoylimidazolidine‐2‐thione, C17H14N2O2S, (I), and 1,3‐dibenzoyl‐3,4,5,6‐tetrahydropyrimidine‐2(1H)‐thione, C18H16N2O2S, (II), were obtained from the reactions of imidazolidine‐2‐thione and 1,4,5,6‐tetrahydropyrimidine‐2‐thiol, respectively, with benzoyl chloride. Compounds (I) and (II) contain, respectively, imidazolidinethione [C=S = 1.6509 (14) Å] and pyrimidinethione [C=S = 1.6918 (19) Å] moieties bonded to two benzoyl rings. The molecules of (I) exhibit C2 symmetry, the C=S bond lying along the twofold rotation axis, while the molecules of (II) have mirror symmetry (Cs). The imidazolidine ring in (I) is essentially planar, while the pyrimidine ring in (II) adopts a boat conformation. Molecules of (I) are linked by weak intermolecular C—H⋯O interactions, while molecules of (II) are held together by van der Waals interactions. 相似文献
10.
Yu‐Biao Chen Yao Kang Ye‐Yan Qin Zhao‐Ji Li Jian‐Kai Cheng Rui‐Feng Hu Yi‐Hang Wen Yuan‐Gen Yao 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(4):m168-m169
The title compound, [ZnCl2(bpp)]n (where bpp is 1,3‐di‐4‐pyridylpropane, C13H14N2), has been prepared by the hydrothermal reaction of ZnCl2 and bpp at 433 K. The Zn, Cl and central propyl C atom lie on the mirrors of the P21/m space group. The molecular structure shows a weave‐like polymeric chain. Each Zn atom is coordinated by two N atoms and two Cl atoms in a distorted tetrahedral geometry, with the Zn—N distance being 2.055 (5) Å and the Zn—Cl distances being 2.239 (3) and 2.247 (2) Å. 相似文献
11.
Qi‐Wei Zhang Yi‐Hang Wen Yun‐Long Feng 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(6):m255-m257
The title compound, [Zn2(C5H6O4)2(C13H14N2)]n or [Zn2(glu)2(bpp)]n, is a novel zinc polymer based on mixed flexible glutarate (glu) and 1,3‐di‐4‐pyridylpropane (bpp) ligands. The ZnII center has a distorted tetrahedral geometry and the central atom of the bpp ligand is located at a special site with a C2 axis passing through it. A layer is formed by Zn–glu bonding. Such layers are pillared by bpp ligands, forming a three‐dimensional framework with large channels. The inverted interpenetration of two three‐dimensional frameworks completes the molecular structure. 相似文献
12.
Christoph Aubauer Konstatin Karaghiosoff Thomas M. Klaptke Gernot Kramer Axel Schulz Jan Weigand 《无机化学与普通化学杂志》2001,627(11):2547-2552
1,3‐Dipentafluorophenyl‐2,2,2,4,4,4‐hexazido‐1,3‐diaza‐2,4‐diphosphetidine ( 1 ) was synthesized by the reaction of [(C6F5)NPCl3]2 with trimethylsilyl azide in CH2Cl2 and characterized by multinuclear NMR and vibrational spectroscopy. The molecular structure of the compound was determined by single‐crystal X‐ray structure analysis. [(C6F5)NP(N3)3]2 crystallizes in the monoclinic space group P21/n with a = 9.6414(2), b = 7.4170(1) and c = 15.9447(4) Å, β = 94.4374(9)°, with 2 formula units per unit cell. The bond situation in [(C6F5)NP(N3)3]2 has been studied on the basis of NBO analysis. The antisymmetric stretching vibration of the azide groups is discussed. The structural diversity of 1 and 1,3‐diphenyl‐2,2,2,4,4,4‐hexazido‐1,3‐diaza‐2,4‐diphosphetidine in solution and in the solid state depending on the aryl substituent at the nitrogen atom is discussed. 相似文献
13.
Peter D.W. Boyd Paul M. Johns Clifton E.F. Rickard 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(12):m590-m593
The title compounds, [CuFe2(C5H5)2(C9H8O2)2], (I), and [CuFe4(C5H5)4(C13H9O2)2], (II), are four‐coordinate square‐planar copper(II) complexes with two bidentate 1‐ferrocenylbutane‐1,3‐dionate or 1,3‐diferrocenylpropane‐1,3‐dionate ligands, respectively. The copper ion in (I) lies on an inversion centre, with one‐half of the molecule in the asymmetric unit, while in (II), there are two independent half molecules in the asymmetric unit, with the copper ions also situated on inversion centres. The ferrocene substituents in (I) are in an anti arrangement. The molecules assemble in the crystal structure in layers with ferrocene groups at the surface. The pairs of ferrocene substituents on each ligand in complex (II) are syn and these adopt an anti arrangement with respect to the pair on the other diketonate ligand. As found in (I), complexes assemble in a layered structure with ferrocene‐coated surfaces. 相似文献
14.
Rafal Kruszynski Agata Trzesowska‐Kruszynska 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(12):o624-o629
The 2‐aminobenzothiazole sulfonation intermediate 2,3‐dihydro‐1,3‐benzothiazol‐2‐iminium monohydrogen sulfate, C7H7N2S+·HSO4−, (I), and the final product 2‐iminio‐2,3‐dihydro‐1,3‐benzothiazole‐6‐sulfonate, C7H6N2O3S2, (II), both have the endocyclic N atom protonated; compound (I) exists as an ion pair and (II) forms a zwitterion. Intermolecular N—H...O and O—H...O hydrogen bonds are seen in both structures, with bonding energy (calculated on the basis of density functional theory) ranging from 1.06 to 14.15 kcal mol−1. Hydrogen bonding in (I) and (II) creates DDDD and C(8)C(9)C(9) first‐level graph sets, respectively. Face‐to‐face stacking interactions are observed in both (I) and (II), but they are extremely weak. 相似文献
15.
A. Subbiah Pandi D. Velmurugan S. Shanmuga Sundara Raj Hoong‐Kun Fun P. R. Seshadri D. Thirumalai 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(7):821-824
10‐(4‐Fluorophenyl)‐3,3,6,6,9‐pentamethyl‐3,4,6,7,9,10‐hexahydroacridine‐1,8(2H,5H)‐dione, C24H28FNO2, (I), crystallizes with two crystallographically independent molecules (which differ slightly in conformation), while 10‐(4‐fluorophenyl)‐9‐propyl‐3,3,6,6‐tetramethyl‐3,4,6,7,9,10‐hexahydroacridine‐1,8(2H,5H)‐dione, C26H32FNO2, (II), crystallizes with one molecule per asymmetric unit. In both structures, the central ring in the acridine moiety is in a sofa conformation, while the outer rings adopt intermediate half‐chair/sofa conformations. The central pyridine ring is orthogonal to the substituted phenyl ring. In both structures, the packing of the crystal is stabilized by C—H?O intermolecular hydrogen bonds. 相似文献
16.
Monika Kulcsar Anca Silvestru Florentina Cziple 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(12):o701-o703
The title compound, C18H24N2Se3, consists of discrete molecules; owing to the presence of strong intramolecular N...Se interactions [N...Se = 2.671 (4) and 2.873 (4) Å], the chalcogen Se atoms of the angular Se3 chain exhibit different coordination geometries, i.e. the terminal Se atoms are tricoordinated and exhibit a T‐shaped environment of the CNSe2 core [N...Se—Se = 173.73 (9) and 172.29 (9)°], while the central Se atom is dicoordinated to the other two Se atoms, with an Se—Se—Se angle of 108.32 (2)°. 相似文献
17.
Akiko Hori Masaya Mizutani 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(11):m415-m417
The title complex comprises two Ni2+ ions, four fluorinated ligands and two water molecules in a centrosymmetric dinuclear complex. This compound was crystallized from benzene–CH2Cl2, and two types of crystals, viz. the title benzene tetrasolvate, [Ni2(C15HF10O2)4(H2O)2]·4C6H6, (I), and the previously reported benzene disolvate, [Ni2(C15HF10O2)4(H2O)2]·2C6H6, (II) [Hori et al. (2009). Bull. Chem. Soc. Jpn, 82 , 96–98], were obtained as pseudopolymorphs. In the crystal structure of (I), the four benzene solvent molecules interact closely with all the pentafluorophenyl groups of the complex through arene–perfluoroarene interactions. The molecular structures of the two compounds show essentially the same conformation, although the benzene molecules are accommodated in a columnar packing in (I), while they are isolated from each other in (II). 相似文献
18.
N. Sievert A. Fischer U. Klingebiel Prof. Dr. A. Pal M. Noltemeyer 《无机化学与普通化学杂志》2007,633(8):1223-1232
2,2‐Difluor‐1,3‐diaza‐2‐sila‐cyclopentene – Synthesis and Reactions N,N′‐Di‐tert‐butyl‐1,4‐diaza‐1,3‐butadiene reacts with elemental lithium under reduction to give a dilithium salt, which forms with fluorosilanes the diazasilacyclopentenes 1 – 4 ; (HCNCMe3)2SiFR, R = F ( 1 ), Me ( 2 ), Me3C ( 3 ), N(CMe3)SiMe3 ( 4 ). As by‐product in the synthesis of 1 , the tert‐butyl‐amino‐methylene‐tert‐butyliminomethine substituted compound 5 was isolated, R = N(CMe3)‐CH2‐CH = NCMe3. 5 is formed in the reaction of 1 with the monolithium salt of the 1,4‐diaza‐1,3‐butadiene in an enamine‐imine‐tautomerism. 1 reacts with lithium amides to give (HCNCMe3)2SiFNHR, 6 – 12 , R = H ( 6 ), Me ( 7 ), Me2CH ( 8 ), Me3C ( 9 ), H5C6 ( 10 ), 2,6‐Me2C6H3 ( 11 ), 2,6‐(Me2CH)2C6H3 ( 12 ). The reaction of 12 with LiNH‐2.6‐(Me2CH)2C6H3 leads to the formation of (HCNCMe3)2Si(NHR)2, ( 13 ). In the presence of n‐BuLi, 12 forms a lithium salt which looses LiF in boiling toluene. Lithiated 12 adds this LiF and generates a spirocyclic tetramer with a central eight‐membered LiF‐ring ( 14 ), [(HCNCMe3)2Si(FLiFLiNR)]4, R = 2,6‐(Me2CH)2C6H3. ClSiMe3 reacts with lithiated 12 to yield the substitution product (HCNCMe3)2SiFN(SiMe3) R, ( 15 ). The crystal structures of 1 , 5 , 6 , 9 , 11 , 13 , 14 are reported. 相似文献
19.
Christopher P. Walczak Matthew M. Yonkey Philip J. Squattrito Dillip K. Mohanty Kristin Kirschbaum 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(5):o248-o251
1,3‐Bis(ethylamino)‐2‐nitrobenzene, C10H15N3O2, (I), and 1,3‐bis(n‐octylamino)‐2‐nitrobenzene, C22H39N3O2, (II), are the first structurally characterized 1,3‐bis(n‐alkylamino)‐2‐nitrobenzenes. Both molecules are bisected though the nitro N atom and the 2‐C and 5‐C atoms of the ring by twofold rotation axes. Both display intramolecular N—H...O hydrogen bonds between the amine and nitro groups, but no intermolecular hydrogen bonding. The nearly planar molecules pack into flat layers ca 3.4 Å apart that interact by hydrophobic interactions involving the n‐alkyl groups rather than by π–π interactions between the rings. The intra‐ and intermolecular interactions in these molecules are of interest in understanding the physical properties of polymers made from them. Upon heating in the presence of anhydrous potassium carbonate in dimethylacetamide, (I) and (II) cyclize with formal loss of hydrogen peroxide to form substituted benzimidazoles. Thus, 4‐ethylamino‐2‐methyl‐1H‐benzimidazole, C10H13N3, (III), was obtained from (I) under these reaction conditions. Compound (III) contains two independent molecules with no imposed internal symmetry. The molecules are linked into chains via N—H...N hydrogen bonds involving the imidazole rings, while the ethylamino groups do not participate in any hydrogen bonding. This is the first reported structure of a benzimidazole derivative with 4‐amino and 2‐alkyl substituents. 相似文献
20.
Alexander S. Lyakhov Pavel N. Gaponik Darya S. Pytleva Sergei V. Voitekhovich Ludmila S. Ivashkevich 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(9):m421-m422
The title compound, [Ni(BMTT)2], where BMTT is 1,3‐bis(2‐methyltetrazol‐5‐yl)triazenide (C4H6N11), presents a molecular complex with tridentate ligands. The tridentate mode of the ligand is realised through the central N atom of the triazene group and two N atoms of the two tetrazole rings. The [Ni(BMTT)2] molecule is the meridional isomer, with crystallographic symmetry in space group P42/n. The nickel centre has a distorted octahedral environment, with two axial Ni—N bonds of 2.041 (2) Å and four equatorial Ni—N bonds of 2.0739 (14) Å. The molecules are linked together by van der Waals interactions only. 相似文献