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1.
Jan Janczak Ryszard Kubiak 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(2):m70-m72
Crystals of the novel title arsenic(III) phthalocyanine complex, [As(C32H16N8)]2[As4I14] or [(AsPc)+]2·[As4I14]2−, where Pc is phthalocyaninate(2−), have been obtained by the reaction of pure powdered As with phthalonitrile under a stream of iodine vapour at 493 K. The crystals are built up of separate but interacting [AsPc]+ cations and [As4I12]2− anions. The As atom of the [AsPc]+ unit is bonded to the four isoindole N atoms of the Pc macrocycle and lies 0.743 (2) Å out of the plane defined by these four N atoms. The anionic part of the complex consists of AsI3 and [AsI4]− units joined together into an [As4I14]2− anion. The arrangement of the oppositely charged moieties, [AsPc]+ and [As4I14]2−, in the crystal is determined mainly by ionic attraction and by donor–acceptor interactions between the [AsPc]+ and [As4I14]2− ions. 相似文献
2.
Zheng Wang Vladimir N. Nesterov Oleg Ya. Borbulevych Ronald D. Clark Mikhail Yu. Antipin Tatiana V. Timofeeva 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(11):1343-1348
A series of indole- and carbazole-substituted pyridinium iodide salts has been synthesized and characterized. X-ray analysis revealed that the iodide salt of the indole-substituted cation (E)-4-(1H-indol-3-ylvinyl)-N-methylpyridinium (IMPE+), C16H15N2+·I−, (I), has two polymorphic modifications, (Ia) and (Ib), and a hemihydrate structure, C16H15N2+·I−·0.5H2O, (II). Until now, only one crystal modification has been identified for the (E)-4-(9-ethyl-9H-carbazol-3-ylvinyl)-N-methylpyridinium (ECMPE+) iodide salt, C22H21N2+·I−, (III). Crystals of (Ia) and (Ib) comprise stacks of antiparallel cations with iodide anions located in the channels between the stacks. Due to the presence of the water molecules, the packing in (II) is quite different to that found in (Ia) and (Ib), and positional disorder involving a statistical superposition of two rotamers of IMPE+, with different orientations of the indole fragment, was found. Crystals of (III) contain two independent ECMPE+ rotamers with different orientations of their carbazole substituents. The cations are packed in stacks, with the iodide anions located in the channels between the stacks. In (III), the iodide was found to be disordered over two sites, with occupancies of 0.83 and 0.17. 相似文献
3.
Jan Janczak Genivaldo Júlio Perptuo 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(2):m45-m47
Crystals of the novel title arsenic(III)–phthalocyanine complex, [As(C32H16N8)]2[As2I8] or [AsPc]2[As2I8], where Pc is the phthalocyaninate(2−) macrocycle, have been obtained from the reaction of pure powdered arsenic with phthalonitrile under oxidizing conditions (iodine vapour) at 463 K. The crystals are formed by separate but interacting [AsPc]+ cations and centrosymmetric [As2I8]2− anions. The As atom of the [AsPc]+ ion is bonded to the four isoindole N atoms of the Pc macrocycle and lies 0.762 (1) Å out of their plane. The anionic part of the complex consists of two [AsI4]− units joined together into a centrosymmetric [As2I8]2− counter‐ion. The arrangement of oppositely charged moieties, viz. [AsPc]+ and [As2I8]2−, in the crystal structure is determined mainly by their ionic attractions and by π–π interactions between the aromatic phthalocyaninate(2−) macrocycles. 相似文献
4.
Montserrat Alfonso Yi Wang Helen Stoeckli-Evans 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(10):1184-1188
5,6-Bis(2-pyridyl)pyrazine-2,3-dicarboxylic acid exists as an inner-salt zwitterion, 3-carboxy-5-(2-pyridinio)-6-(2-pyridyl)pyrazine-2-carboxylate, (Ia), C16H10N4O4. The adjacent pyridine and pyridinium rings are almost coplanar due to the presence of an intramolecular hydrogen bond involving the pyridine N atom and the NH H atom of the pyridinium group. In the crystal of (Ia), symmetry-related molecules are hydrogen bonded via the carboxylic acid OH group and one of the carboxylate O atoms to form a polymer, which exhibits a channel-type structure. In the HCl, HClO4 and HPF6 salts, 6-carboxy-5-carboxylatopyrazine-2,3-diyldi-2-pyridinium chloride 2.25-hydrate, (II), C16H11N4O4+·Cl−·2.25H2O, 6-carboxy-5-carboxylatopyrazine-2,3-diyldi-2-pyridinium perchlorate trihydrate, (IIIa), C16H11N4O4+·ClO4−·3H2O, and 6-carboxy-5-carboxylatopyrazine-2,3-diyldi-2-pyridinium hexafluorophosphate trihydrate, (IIIb), C16H11N4O4+·PF6−·3H2O, both pyridine rings are protonated. In the perchlorate form, and in the isomorphous hexafluorophosphate form, the molecule possesses C2 symmetry, with has a symmetrical intramolecular hydrogen bond involving the adjacent carboxylate and carboxylic acid substituents. In the crystals of the chloride and perchlorate (or hexafluorophosphate) salts, hydrogen-bonded polymers are formed which are three-dimensional and one-dimensional, respectively. 相似文献
5.
Maksymilian Chruszcz Marcin Cymborowski Anna Gawlicka‐Chruszcz Shoichi Yasukawa Joseph D. Ferrara Wladek Minor 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(12):o868-o871
The crystal structures of the title compounds, (S)‐1‐carboxy‐3‐(methylsulfanyl)propanaminium chloride, C5H12NO2S+·Cl−, and (S)‐1‐carboxy‐3‐(methylselanyl)propanaminium chloride, C5H12NO2Se+·Cl−, are isomorphous. The protonated l ‐methionine and l ‐selenomethionine molecules have almost identical conformations and create very similar contacts with the Cl− anions in the crystal structures of both compounds. The amino acid cations and the Cl− anions are linked viaN—H⋯Cl− and O—H⋯Cl− hydrogen bonds. 相似文献
6.
Burkhard Schulz Julia Bricks Yan‐Qin Li Ute Resch‐Genger Günter Reck 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(6):o402-o404
1‐Methyl‐2‐[4‐phenyl‐6‐(pyridinium‐2‐yl)pyridin‐2‐yl]pyridinium diperchlorate, C22H19N32+·2ClO4−, (I), and 2‐[4‐(methoxyphenyl)‐2,2′‐bipyridin‐6‐yl]‐1‐methylpyridinium iodide, C23H20N3O+·I−, (II), both crystallize in the monoclinic space group P21/c. In contrast with the monocharged molecule of (II), the doubly charged molecule of (I) contains an additional protonated pyridine ring. One of the two perchlorate counter‐anions of (I) interacts with the cation of (I) via an N—H⋯O hydrogen bond. In (II), two molecules related by a centre of symmetry are connected by weak π–π interactions, forming dimers in the crystal structure. 相似文献
7.
Raffaella Puliti Carlo Andrea Mattia 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(11):1338-1340
In the title compound, C20H26N3+·I−, the acridinium moiety shows mirror symmetry about the central C—N vector. The fused tricyclic system is only approximately planar and the geometry is affected by the presence of both dimethylamino groups and the propyl substitution at the central N atom. The propyl chain adopts an extended trans conformation and the plane through the chain C atoms is perpendicular to the mean plane through the rings. The I− ion is involved in short-range hydrogen-bonding interactions with two centrosymmetrically related cations via three activated acridinium C atoms. Stacks of acridinium cations propagate through the crystal along the c direction. The ring overlap is partial, but the dimethylamino groups also participate in the stacking. 相似文献
8.
Graeme J. Gainsford Tim Kemmitt 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(10):o602-o604
Both cation and anion in the title compound, C2H12BN2+·I3−, lie on a crystallographic mirror plane and are bound in the lattice by N—H⋯I− hydrogen bonds, forming layers. Methyl‐H–borane‐H dihydride [–C—H(δ+)⋯(δ−)H—B–] interactions between molecules crosslink adjacent layers, giving `sandwich' stacking along the a axis. 相似文献
9.
Vladimir V. Chernyshev Ksenia A. Paseshnichenko Vadim A. Makarov Eduard J. Sonneveld Hendrik Schenk 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(1):72-75
In order to correlate the reactivity and molecular structures of dithiocarbamates, the crystal structures of 6-dimethylamino-5-nitropyrimidin-4-yl N,N-diethyldithiocarbamate, C11H17N5O2S2, (Ia), and 6-methylamino-5-nitropyrimidin-4-yl N,N-diethyldithiocarbamate, C10H15N5O2S2, (Ib), and of the product of thermolysis of (Ib), namely 4-diethylamino-6-methylamino-5-nitropyrimidinium chloride monohydrate, C9H16N5O2+·Cl−·H2O, (II), have been determined from X-ray laboratory powder diffraction data. Conformational preferences in (Ia) and (Ib) were studied on the density functional theory (DFT) level. Deviation of the reaction centre of the molecule from planarity and breakage of the secondary S⃛O contact cause switching between two alternative pathways of thermolysis. 相似文献
10.
Daron E. Janzen Paul C. Ewbank Kent R. Mann 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(11):o631-o633
In the crystal structure of the title compound, C8H18N22+·2I−·CH3CN, the dication lies on a mirror plane containing the molecular dication threefold axis. The structure displays C—H⋯I interactions between H atoms of the 1,4‐dimethyl‐1,4‐diazoniabicyclo[2.2.2]octane dication and the iodide anions. The H⋯I distances are in the range 2.96–3.18 (4) Å. The dications pack forming channels along the b axis, which contain the iodide anions and acetonitrile solvent molecules. 相似文献
11.
Graham Smith Urs D. Wermuth Jonathan M. White 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(8):o575-o581
The crystal structures of quinolinium 3‐carboxy‐4‐hydroxybenzenesulfonate trihydrate, C9H8N+·C7H5O6S−·3H2O, (I), 8‐hydroxyquinolinium 3‐carboxy‐4‐hydroxybenzenesulfonate monohydrate, C9H8NO+·C7H5O6S−·H2O, (II), 8‐aminoquinolinium 3‐carboxy‐4‐hydroxybenzenesulfonate dihydrate, C9H9N2+·C7H5O6S−·2H2O, (III), and 2‐carboxyquinolinium 3‐carboxy‐4‐hydroxybenzenesulfonate quinolinium‐2‐carboxylate, C10H8NO2+·C7H5O6S−·C10H7NO2, (IV), four proton‐transfer compounds of 5‐sulfosalicylic acid with bicyclic heteroaromatic Lewis bases, reveal in each the presence of variously hydrogen‐bonded polymers. In only one of these compounds, viz. (II), is the protonated quinolinium group involved in a direct primary N+—H⋯O(sulfonate) hydrogen‐bonding interaction, while in the other hydrates, viz. (I) and (III), the water molecules participate in the primary intermediate interaction. The quinaldic acid (quinoline‐2‐carboxylic acid) adduct, (IV), exhibits cation–cation and anion–adduct hydrogen bonding but no direct formal heteromolecular interaction other than a number of weak cation–anion and cation–adduct π–π stacking associations. In all other compounds, secondary interactions give rise to network polymer structures. 相似文献
12.
Elizabeth F. Day Norman S. Dean Andreas H. Franz 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(9):o571-o573
X‐ray analysis of the title compound reveals three crystallographically distinct cations of 1,9‐diethyladeninium, two iodide anions and one triiodide anion in the asymmetric unit, giving six residues and the formula 3C9H14N5+·I3−·2I−. Standard purine nomenclature is used to identify the atoms of each adenine moiety. Hydrogen bonding is observed between atoms N6 and N7 of a pair of cations [N⋯N = 2.885 (4)/2.902 (3) and 2.854 (3)/2.854 (3) Å], with additional hydrogen bonding to I− anions via the other N6 H atom [N⋯I = 3.708 (3), 3.738 (3) and 3.638 (3) Å]. The triiodide anion is not involved in hydrogen bonding. The bond lengths and angles of the 1,9‐diethyladeninium cations are compared with literature values and confirm the formation of the imine tautomer. 相似文献
13.
Kenny Stahl Jette Oddershede Herbert Preikschat Erik Fischer Jacob S. Bennekou 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(3):m112-m115
The crystal structures of the title compounds, ammonium risedronate dihydrate, NH4+·C7H10NO7P2−·2H2O, (I), and potassium risedronate dihydrate, K+·C7H10NO7P2−·2H2O, (II), have been determined from single‐crystal X‐ray data collected at 120 K. Compound (I) forms a three‐dimensional hydrogen‐bonded network which connects the ammonium and risedronate ions and the water molecules. In compound (II), the K+ ions are seven‐coordinated in a capped distorted trigonal prism. The coordination polyhedra form chains by corner‐sharing, and these chains are connected by phosphonate groups into layers in the ac plane. The layers are stacked and connected by hydrogen bonds in the b direction. The risedronate conformation is determined by intramolecular interactions fine‐tuned by crystal packing effects. All H‐atom donors in both structures are involved in hydrogen bonding, with D⋯A distances between 2.510 (2) and 3.009 (2) Å. 相似文献
14.
Graham Smith Urs D. Wermuth Peter C. Healy 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(8):o600-o603
The crystal structures of the proton‐transfer compounds of 8‐quinolinol (oxine) with the aromatic sulfonic acids 2‐aminobenzenesulfonic acid (orthanilic acid) and 8‐hydroxy‐7‐iodoquinoline‐5‐sulfonic acid (ferron) have been determined. In both 8‐hydroxyquinolinium 2‐aminobenzenesulfonate, C9H8NO+·C6H6NO3S−, (I), and 8‐hydroxyquinolinium 8‐hydroxy‐7‐iodoquinoline‐5‐sulfonate sesquihydrate, C9H8NO+·C9H6INO4S−·1.5H2O, (II), extensive hydrogen‐bonding interactions, together with significant cation–cation [in (I)] and cation–anion [in (II)] π–π stacking associations, give rise to layered polymer structures. 相似文献
15.
A. V. Yatsenko V. V. Chernyshev K. A. Paseshnichenko H. Schenk 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(3):295-297
The crystal structures of 4-(phenyldiazenyl)naphthalen-1-amine, C16H13N3, (I), and its hydrochloride, (4-aminonaphthalen-1-yl)phenyldiazenium chloride, C16H14N3+·Cl−, (II), have been determined from X-ray single-crystal and powder data, respectively. The effect of the crystal environment on the molecular electronic structure was analysed on the AM1 level. One of the two symmetry-independent molecules in (I) is involved in intermolecular hydrogen bonding, so that its dipole moment is twice as large as that of the other molecule. The cations in (II) form stacks along [100], with the Cl− anions forming hydrogen bonds to all three H atoms attached to N atoms. 相似文献
16.
Sheng‐Run Zheng Yue‐Peng Cai Xue‐Li Zhang Cheng‐Yong Su 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(11):o642-o644
The title compound, C16H16N5+·Cl− (nbbH+·Cl−), displays N—H⋯N, N—H⋯Cl and π–π interactions in the crystal packing. The Cl− anion is chelated by the nbbH+ cation via two N—H⋯Cl hydrogen bonds. Inter‐ion N—H⋯N and N—H⋯Cl hydrogen bonds link ions related by 21 screw axes into chains along the c axis. These chains are further linked by glide‐plane operations to generate a three‐dimensional network, which is additionally stabilized by interchain π–π interactions. 相似文献
17.
Robert J. Hinkle Robert McDonald 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(2):o117-o121
The crystal structures of [(Z)‐2‐methylbut‐1‐en‐1‐yl][4‐(trifluoromethyl)phenyl]iodonium trifluoromethanesulfonate, C12H13F3I+·CF3O3S?, (I), (3,5‐dichlorophenyl)[(Z)‐2‐methylbut‐1‐en‐1‐yl]iodonium trifluoromethanesulfonate, C11H12Cl2I+·CF3O3S?, (II), and bis{[3,5‐bis(trifluoromethyl)phenyl][(Z)‐2‐methylbut‐1‐en‐1‐yl]iodonium} bis(trifluoromethanesulfonate) dichloromethane solvate, 2C13H12F6I+·2CF3O3S?·CH2Cl2, (III), are described. Neither simple acyclic β,β‐dialkyl‐substituted alkenyl(aryl)idonium salts nor a series containing electron‐deficient aryl rings have been described prior to this work. Compounds (I)–(III) were found to have distorted square‐planar geometries, with each I atom interacting with two trifluoromethanesulfonate counter‐ions. 相似文献
18.
Rahul Banerjee Binoy K. Saha Gautam R. Desiraju 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(6):o346-o349
Hydrazinium saccharinate, N2H5+·C7H4NO3S−, crystallizes in a 1:1 ratio, while ethylenediaminium bis(saccharinate), C2H10N22+·2C7H4NO3S−, and butane‐1,4‐diaminium bis(saccharinate), C4H14N22+·2C7H4NO3S−, form in a 1:2 cation–anion stoichiometry. The structures contain many strong hydrogen bonds of the N+—H⋯N−, N+—H⋯O, N—H⋯O and N—H⋯N types, with auxiliary C—H⋯O interactions. 相似文献
19.
Graham Smith Urs D. Wermuth Jonathan M. White 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(2):o105-o109
The crystal structures of three proton‐transfer compounds of 5‐sulfosalicylic acid (3‐carboxy‐4‐hydroxybenzenesulfonic acid) with 4‐X‐substituted anilines (X = F, Cl and Br), namely 4‐fluoroanilinium 5‐sulfosalicylate (3‐carboxy‐4‐hydroxybenzenesulfonate) monohydrate, C6H7FN+·C7H5O6S−·H2O, (I), 4‐chloroanilinium 5‐sulfosalicylate hemihydrate, C6H7ClN+·C7H5O6S−·0.5H2O, (II), and 4‐bromoanilinium 5‐sulfosalicylate monohydrate, C6H7BrN+·C7H5O6S−·H2O, (III), have been determined. The asymmetric unit in (II) contains two formula units. All three compounds have three‐dimensional hydrogen‐bonded polymeric structures in which both the water molecule and the carboxylic acid group are involved in structure extension. With both (II) and (III), which are structurally similar, the common cyclic (8) dimeric carboxylic acid association is present, whereas in (I), an unusual cyclic (8) association involving all three hetero‐species is found. 相似文献
20.
Gustavo Portalone Marcello Colapietro 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(3):o181-o184
A proton‐transfer compound, 1‐phenylbiguanidium 5‐nitro‐2,6‐dioxo‐1,2,3,6‐tetrahydropyrimidin‐4‐olate monohydrate, C8H12N5+·C4H2N3O5−·H2O, has been synthesized by a reaction between dilituric acid (5‐nitro‐2,4,6‐trihydroxypyrimidine, Dilit) and phenylbiguanide (N‐phenylimidocarbonimidic diamide, Big). This compound cocrystallized as a 1:1 adduct, and the asymmetric unit consists of two dilituric amino–oxo planar tautomeric anions (Dilit−), two monoprotonated phenylbiguanidium cations (BigH+) and two water molecules of crystallization (Z′ = 2). Protonation occurs at the N atom attached to the phenyl ring of Big as a result of the proton‐transfer process from the acidic hydroxy group of Dilit. In the crystal structure, the hydrated 1:1 adduct is stabilized by 25 two‐ and three‐center hydrogen bonds. 相似文献