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1.
Orhan Büyükgüngr Mustafa OdabasÛoglu 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(11):o691-o692
In the title compound, 2C5H7N2+·C4H4O42?·C4H6O4, cyclic eight‐membered hydrogen‐bonded rings exist involving 2‐aminopyridinium and succinate ions. The succinic acid and succinate moieties lie on inversion centres. Succinic acid molecules and succinate ions are linked into zigzag chains by O—H?O hydrogen bonds, with O?O distances of 2.6005 (16) Å. 相似文献
2.
N. Arunadevi S. Devipriya S. Vairam 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(2):o61-o64
The title molecular salts, N2H5+·C7H5O3−·C7H6O3 and N2H5+·C11H7O3−·C11H8O3, are acid adducts containing a hydrazinium cation, one molecule of a deprotonated acid and one molecule of a neutral acid. The two compounds contain essentially identical hydrogen‐bond networks between the hydrazinium cation and the acid molecules, which define closely comparable two‐dimensional layers in the structures. The planes of the aromatic rings within both structures are approximately parallel and the layers are stacked with comparable intermolecular interactions. 相似文献
3.
Orhan Büyükgüngr Mustafa Odabaolu idem Albayrak Peter Lnnecke 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(7):o470-o472
The title complex, 2C5H7N2+·C4H2O42−·C4H4O4, contains cyclic eight‐membered hydrogen‐bonded rings involving 2‐aminopyridinium and fumarate ions. The fumaric acid molecules and fumarate ions lie on inversion centers and are linked into zigzag chains by O—H⋯O hydrogen bonds. The dihedral angle between the pyridinium ring and the hydrogen‐bonded fumarate ion is 7.60 (4)°. The fumarate anion is linked to the pyridinium cations by intermolecular N—H⋯O hydrogen bonds. The heterocycle is fully protonated, thus enabling amine–imine tautomerization. 相似文献
4.
Irena Matulkov Ivana Císaov Ivan Nmec Jan Fbry 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(10):927-933
The X‐ray single‐crystal structure determinations of the chemically related compounds 2‐amino‐1,3,4‐thiadiazolium hydrogen oxalate, C2H4N3S+·C2HO4−, (I), 2‐amino‐1,3,4‐thiadiazole–succinic acid (1/2), C2H3N3S·2C4H6O4, (II), 2‐amino‐1,3,4‐thiadiazole–glutaric acid (1/1), C2H3N3S·C5H8O4, (III), and 2‐amino‐1,3,4‐thiadiazole–adipic acid (1/1), C2H3N3S·C6H10O4, (IV), are reported and their hydrogen‐bonding patterns are compared. The hydrogen bonds are of the types N—H...O or O—H...N and are of moderate strength. In some cases, weak C—H...O interactions are also present. Compound (II) differs from the others not only in the molar ratio of base and acid (1:2), but also in its hydrogen‐bonding pattern, which is based on chain motifs. In (I), (III) and (IV), the most prominent feature is the presence of an R22(8) graph‐set motif formed by N—H...O and O—H...N hydrogen bonds, which are present in all structures except for (I), where only a pair of N—H...O hydrogen bonds is present, in agreement with the greater acidity of oxalic acid. There are nonbonding S...O interactions present in all four structures. The difference electron‐density maps show a lack of electron density about the S atom along the S...O vector. In all four structures, the carboxylic acid H atoms are present in a rare configuration with a C—C—O—H torsion angle of ∼0°. In the structures of (II)–(IV), the C—C—O—H torsion angle of the second carboxylic acid group has the more common value of ∼|180|°. The dicarboxylic acid molecules are situated on crystallographic inversion centres in (II). The Raman and IR spectra of the title compounds are presented and analysed. 相似文献
5.
Kazuma Gotoh Tetsuo Asaji Hiroyuki Ishida 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(10):o550-o553
The crystal structures of the isomeric title compounds [systematic names: pyridazine–2,5‐dichloro‐3,6‐dihydroxy‐p‐benzoquinone (2/1), (I), and pyrazine–2,5‐dichloro‐3,6‐dihydroxy‐p‐benzoquinone (2/1), (II)], 2C4H4N2·C6H2Cl2O4, have been redetermined at 110 K. The H atom in the intermolecular O...H...N hydrogen bond in each compound was revealed to be disordered; the relative occupancies at the O and N sites are 0.33 (3) and 0.67 (3), respectively, for (I), and 0.56 (4) and 0.44 (4) for (II). The formal charges of the chloranilic acid in (I) and (II) estimated from the occupancy factors are ca−1.3 and −0.8, respectively. The geometries of the centrosymmetric chloranilic acid molecule in (I) and (II) are compared with the neutral, monoanionic and dianionic forms of chloranilic acid optimized by density functional theory (DFT) at the B3LYP/6–311+G(3df,2p) level. The result implies that the chloranilic acid molecule in (I) is close to the monoanionic state, while that in (II) is between neutral and monoanionic, consistent with the result derived from the H‐atom occupancies. 相似文献
6.
Mark S. Mashuta Lionel Cheruzel Robert M. Buchanan 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(10):o629-o631
Cocrystallization of a polyimidazole compound with boric acid results in the formation of the title compound, C15H21N7·B(OH)3, which has an extensive hydrogen‐bonding network. The O?N(im) separations (im is imidazole) range from 2.6991 (15) to 2.7914 (14) Å, with O—H?N angles ranging from 170.6 (18) to 175 (2)°. In addition, symmetry‐related boric acid molecules form intermolecular hydrogen bonds, with an O?O distance of 2.7582 (14) Å, and symmetry‐related imidazole groups form π–π stacks, with a centroid‐to‐centroid separation of 3.533 Å. 相似文献
7.
Anwar Usman Suchada Chantrapromma Hoong‐Kun Fun Bo‐Long Poh Chatchanok Karalai 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(3):o136-o138
In the title 1/2/2 adduct, C4H12N22+·2C6H3N2O5?·2H2O, the dication lies on a crystallographic inversion centre and the asymmetric unit also has one anion and one water molecule in general positions. The 2,4‐dinitrophenolate anions and the water molecules are linked by two O—H?O and two C—H?O hydrogen bonds to form molecular ribbons, which extend along the b direction. The piperazine dication acts as a donor for bifurcated N—H?O hydrogen bonds with the phenolate O atom and with the O atom of the o‐nitro group. Six symmetry‐related molecular ribbons are linked to a piperazine dication by N—H?O and C—H?O hydrogen bonds. 相似文献
8.
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
9.
《Acta Crystallographica. Section C, Structural Chemistry》2017,73(9):688-691
Metalloporphyrin complexes containing an additional imidazole ligand can provide information about the effect of deprotonation or hydrogen bonding on the axial histidine unit in heme proteins. The title high‐spin five‐coordinate imidazolate‐ligated iron(II) porphyrinate, [K(C18H36N2O6)][Fe(C4H5N2)(C44H28N4)]·C4H6N2·2C4H8O, has been synthesized and investigated. The solvated salt crystallizes with one 2‐methylimidazole molecule, two tetrahydrofuran solvent molecules and a potassium cation chelated inside a cryptand‐222 (4,7,13,16,21,24‐hexaoxa‐1,10‐diazabicyclo[8.8.8]hexacosane) molecule. The imidazolate ligand is ordered. The average Fe—Np (Np is a porphyrin N atom) bond length is 2.113 (11) Å and the axial Fe—NIm (NIm is an imidazolate N atom) is 2.0739 (13) Å. The out‐of‐plane displacement of the FeII atom from the 24‐atom mean plane is 0.6098 (5) Å, indicating an apparent doming of the porphyrin core. 相似文献
10.
Araceli Vega Maria Zarate Hugo Tlahuext Herbert Hpfl 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(4):o219-o221
In the presence of water, benzene‐1,4‐diboronic acid (1,4‐bdba) and 4,4′‐bipyridine (4,4′‐bpy) form a cocrystal of composition (1,4‐bdba)(4,4′‐bpy)2(H2O)2, in which the molecular components are organized in two, so far unknown, cyclophane‐type hydrogen‐bonding patterns. The asymmetric unit of the title compound, C6H8B2O4·2C10H8N2·2H2O, contains two 4,4′‐bpy, two water molecules and two halves of 1,4‐bdba molecules arranged around crystallographic inversion centers. The occurrence of O—H...O and O—H...N hydrogen bonds involving the water molecules and all O atoms of boronic acid gives rise to a two‐dimensional hydrogen‐bonded layer structure that develops parallel to the (01) plane. This supramolecular organization is reinforced by π–π interactions between symmetry‐related 4,4′‐bpy molecules. 相似文献
11.
Suchada Chantrapromma Anwar Usman Hoong‐Kun Fun Bo‐Long Poh Chatchanok Karalai 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(9):o589-o590
In the title ternary complex, C10H9N2+·C7H3N2O6?·C7H4N2O6, the pyridinium cation adopts the role of the donor in an intermolecular N—H?O hydrogen‐bonding interaction with the carboxylate group of the 3,5‐dinitrobenzoate anion. The molecules of the ternary complex form molecular ribbons perpendicular to the b direction, which are stabilized by one N—H?O, one O—H?O and five C—H?O intermolecular hydrogen bonds. The ribbons are further interconnected by three intermolecular C—H?O hydrogen bonds into a three‐dimensional network. 相似文献
12.
Brian W. Skelton A. Fiona Waters Claire R. Whitaker Allan H. White 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(11):m435-m438
Both of the title compounds, catena‐poly[[[tetraaquamagnesium(I)]‐μ‐4,4′‐bipyridine‐κ2N:N′] diiodide bis(4,4′‐bipyridine) solvate], {[Mg(C10H8N2)(H2O)4]I2·2C10H8N2}n, (I), and catena‐poly[[[μ‐4,4′‐bipyridine‐bis[diiodobis(propan‐1‐ol)strontium(I)]]‐di‐μ‐4,4′‐bipyridine‐κ4N:N′] bis(4,4′‐bipyridine) solvate], {[Sr2I4(C10H8N2)3(C3H8O)4]·2C10H8N2}n, (II), are one‐dimensional polymers which are single‐ and double‐stranded, respectively, the metal atoms being linked by the 4,4′‐bipyridine moieties. The Mg complex, (I), is [cis‐{(H2O)4Mg(N‐4,4′‐bipyridine‐N′)(2/2)}](∞|∞)I2·4,4′‐bipyridine and Mg has a six‐coordinate quasi‐octahedral coordination environment. The Sr complex, (II), is isomorphous with its previously defined Ba counterpart [Kepert, Waters & White (1996). Aust. J. Chem. 49 , 117–135], being [(propan‐1‐ol)2I2Sr(N‐4,4′‐bipyridine‐N′)(3/2)](∞|∞)·4,4′‐bipyridine, with the I atoms trans‐axial in a seven‐coordinate pentagonal–bipyramidal Sr environment. 相似文献
13.
Selena L. Staun Allen G. Oliver 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(2):o84-o87
4‐Hydroxypyridine and terephthalic acid cocrystallize as a hydrate, 4‐pyridone–terephthalic acid–water (2/1/2), 2C5H5NO·C8H6O4·2H2O, from a methanol–water solution. The molecules form a two‐dimensional hydrogen‐bonded network resulting in sheets of hydrogen‐bonded molecules that lie parallel to the (10) plane. In contrast, 3‐hydroxypyridine and terephthalic acid form the salt bis(3‐hydroxypyridinium) terephthalate, 2C5H6NO+·C8H4O42−, giving rise to two‐dimensional hydrogen‐bonded sheets extending through the lattice parallel to the (10) plane. 相似文献
14.
Khalid A. Al‐Farhan 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(7):o531-o532
In the title compound, C18H15OP·C11H8O2, co‐crystallization of triphenylphosphine oxide with 1‐naphthoic acid yields a supramolecular structure held together by one O—H⋯O and three C—H⋯O hydrogen bonds. The O—H⋯O hydrogen bond [O⋯O = 2.592 (2) Å] has little effect on the O=P bond distance. 相似文献
15.
Luis E. Seijas Gerzon E. Delgado Asilo J. Mora Ali Bahsas Alexander Briceo 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(5):o303-o305
In the title compound, also known as N‐carbamoyl‐l ‐proline, C6H10N2O3, the pyrrolidine ring adopts a half‐chair conformation, whereas the carboxyl group and the mean plane of the ureide group form an angle of 80.1 (2)°. Molecules are joined by N—H...O and O—H...O hydrogen bonds into cyclic structures with graph‐set R22(8), forming chains in the b‐axis direction that are further connected via N—H...O hydrogen bonds into a three‐dimensional network. 相似文献
16.
Ben‐Yong Lou Yan‐Bin Huang 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(4):o246-o248
4,4′‐Bipyridyl N,N′‐dioxide crystallizes with 3‐hydroxy‐2‐naphthoic acid to give a centrosymmetric three‐component adduct, C10H8N2O2·2C11H8O3, which is engineered into a two‐dimensional layer structure by two kinds of π–π interactions. Weak C—H⋯O interactions further link the two‐dimensional structure into a three‐dimensional structure. 相似文献
17.
Bi‐Qin Wang Hai‐Biao Yan Zheng‐Qing Huang Yun‐Hua Zhang Jing Sun 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(4):247-251
The title salt, C6H6NO2+·ClO4−·C6H5NO2, was crystallized from an aqueous solution of equimolar quantities of perchloric acid and pyridine‐2‐carboxylic acid. Differential scanning calorimetry (DSC) measurements show that the compound undergoes a reversible phase transition at about 261.7 K, with a wide heat hysteresis of 21.9 K. The lower‐temperature polymorph (denoted LT; T = 223 K) crystallizes in the space group C2/c, while the higher‐temperature polymorph (denoted RT; T = 296 K) crystallizes in the space group P2/c. The relationship between these two phases can be described as: 2aRT = aLT; 2bRT = bLT; cRT = cLT. The crystal structure contains an infinite zigzag hydrogen‐bonded chain network of 2‐carboxypyridinium cations. The most distinct difference between the higher (RT) and lower (LT) temperature phases is the change in dihedral angle between the planes of the carboxylic acid group and the pyridinium ring, which leads to the formation of different ten‐membered hydrogen‐bonded rings. In the RT phase, both the perchlorate anions and the hydrogen‐bonded H atom within the carboxylic acid group are disordered. The disordered H atom is located on a twofold rotation axis. In the LT phase, the asymmetric unit is composed of two 2‐carboxypyridinium cations, half an ordered perchlorate anion with ideal tetrahedral geometry and a disordered perchlorate anion. The phase transition is attributable to the order–disorder transition of half of the perchlorate anions. 相似文献
18.
19.
Genivaldo Julio Perptuo Jan Janczak 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(4):o225-o228
Crystals of 5‐chloropyridin‐2‐amine–(2E)‐but‐2‐enedioate (2/1), 2C5H5ClN2·C4H4O4, (I), and 2‐aminopyridinium dl ‐3‐carboxy‐2‐hydroxypropanoate, C5H7N2+·C4H5O5−, (II), are built from the neutral 5‐chloropyridin‐2‐amine molecule and fumaric acid in the case of (I) and from ring‐N‐protonated 2‐aminopyridinium cations and malate anions in (II). The fumaric acid molecule lies on an inversion centre. In (I), the neutral 5‐chloropyridin‐2‐amine and fumaric acid molecules interact via hydrogen bonds, forming two‐dimensional layers parallel to the (100) plane, whereas in (II), oppositely charged units interact via ionic and hydrogen bonds, forming a three‐dimensional network. 相似文献
20.
Eric P. Kelson Norman S. Dean Edgar Algarín 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(3):m108-m110
The title compound, [Ru(C6H6NO2)2(C15H11N3)(H2O)]·CH3CN·H2O, is a transfer hydrogenation catalyst supported by nitrogen‐donor ligands. This octahedral RuII complex features rare monodentate coordination of 3‐methoxy‐2‐pyridonate ligands and interligand S(6)S(6) hydrogen bonding. Comparison of the title complex with a structural analog with unsubstituted 2‐pyridonate ligands reveals subtle differences in the orientation of the ligand planes. 相似文献