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2,6-Bis(4H-1,2,4-triazol-4-yl)pyridine dihydrate.

ABSTRACT: In the asymmetric unit of the title compound, C(9)H(7)N(7)·2H(2)O, there are two formula units in which the two triazole rings of each of the organic component mol-ecules form dihedral angles of 7.0?(4)/6.9?(4) and 2.7?(4)/3.6?(4)° with the respective central pyridine rings. The four water mol-ecules of solvation form O-H?O hydrogen bonds among themselves and O-H?N bonds with the N-atom acceptors of the triazine rings, giving a three-dimensional framework structure.

SUBMITTER: Liu SY

PROVIDER: S-EPMC3151751 | biostudies-literature | 2011 Jul

REPOSITORIES: biostudies-literature

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2,6-Bis(4H-1,2,4-triazol-4-yl)pyridine dihydrate.

Liu Shang Yuan SY Wang Ying Y

Acta crystallographica. Section E, Structure reports online 20110611 Pt 7

In the asymmetric unit of the title compound, C(9)H(7)N(7)·2H(2)O, there are two formula units in which the two triazole rings of each of the organic component mol-ecules form dihedral angles of 7.0 (4)/6.9 (4) and 2.7 (4)/3.6 (4)° with the respective central pyridine rings. The four water mol-ecules of solvation form O-H⋯O hydrogen bonds among themselves and O-H⋯N bonds with the N-atom acceptors of the triazine rings, giving a three-dimensional framework structure. ...[more]

PMID: 21837037

Similar Datasets

2,6-Bis(4H-1,2,4-triazol-4-yl)pyridine dihydrate.

Project description:The asymmetric unit of the title compound, C(9)H(7)N(7)·2H(2)O, comprises three formula units. The dihedral angles between the triazole rings and the respective central pyridine rings are 4.87 (16)/1.39 (17), 6.46 (16)/7.61 (16) and 7.00 (16)/3.77 (17)°. The water mol-ecules form O-H⋯O hydrogen bonds between themselves and O-H⋯N hydrogen bonds with the N-atom acceptors of the triazole rings, producing a three-dimensional framework.

| S-EPMC3247355 | biostudies-literature

1,4-Bis(4H-1,2,4-triazol-4-yl)benzene dihydrate.

Project description:The asymmetric unit of the title compound, C(10)H(8)N(6)·2H(2)O, comprises half the organic species, the mol-ecule being completed by inversion symmetry, and one water mol-ecule. The dihedral angle between the 1,2,4-triazole ring and the central benzene ring is 32.2?(2)°. The water mol-ecules form O-H?N hydrogen bonds with N-atom acceptors of the triazole rings. C-H?N hydrogen bonds are also observed, giving a three-dimensional framework.

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Diaqua-bis-[2,6-bis-(4H-1,2,4-triazol-4-yl)pyridine-?N(2)]bis-(seleno-cyanato-?N)cobalt(II).

Project description:In the title compound, [Co(NCSe)(2)(C(9)H(7)N(7))(2)(H(2)O)(2)], the Co(2+) cation is coordinated by two seleno-cyanate anions, two 2,6-bis-(4H-1,2,4-triazol-4-yl)pyridine ligands and two water mol-ecules within a slightly distorted N(4)O(2) octa-hedron. The asymmetric unit consists of one Co(2+) cation, which is located on a center of inversion, as well as one seleno-cyanate anion, one 2,6-bis-(4H-1,2,4-triazol-4-yl)pyridine ligand and one water mol-ecule in general positions. Inter-molecular O-H?N hydrogen bonds join the complex mol-ecules into layers parallel to the bc plane. The layers are linked by C-H?N and C-H?Se hydrogen bonds into a three-dimensional supra-molecular architecture.

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Crystal structures of 2,6-bis-[(1H-1,2,4-triazol-1-yl)meth-yl]pyridine and 1,1-[pyridine-2,6-diylbis(methyl-ene)]bis-(4-methyl-1H-1,2,4-triazol-4-ium) iodide triiodide.

Project description:In the structures of the 2,6-bis-(1,2,4-triazoly-3-yl)methyl-substituted pyridine compound, C11H11N7, (I) and the iodide triiodide salt, C13H17N7 (2+)·I(-)·I3 (-), (II), the dihedral angles between the two triazole rings and the pyridine ring are 66.4 (1) and 74.6 (1)° in (I), and 68.4 (2)° in (II), in which the dication lies across a crystallographic mirror plane. The overall packing structure for (I) is two-dimensional with the layers lying parallel to the (001) plane. In (II), the triiodide anion lies within the mirror plane, occupying the space between the two triazole substituent groups and was found to have minor disorder [occupancy ratio 0.9761 (9):0.0239 (9)]. The overall packing of structure (II) can be described as two-dimensional with the layers stacking parallel to the (001) plane. In the crystal, the predominant inter-molecular inter-actions in (I) and (II) involve the acidic hydrogen atom in the third position of the triazole ring, with either the triazole N-atom acceptor in weak C-H⋯N hydrogen bonds in (I), or with halide counter-ions through C-H⋯I inter-actions, in (II).

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Bis(4H-1,2,4-triazol-3-yl)disulfane.

Project description:The title compound, C(4)H(4)N(6)S(2), was synthesized by the reaction of 3-mercapto-1H-1,2,4-triazole with sodium hydrox-ide in ethanol. The mol-ecule possesses a crystallographically imposed twofold axis. Inter-molecular N-H⋯N hydrogen bonds link the mol-ecules into chains along the c axis.

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Crystal structure of tetra-aqua-bis(3,5-di-amino-4H-1,2,4-triazol-1-ium)cobalt(II) bis-[bis-(pyridine-2,6-di-carboxyl-ato)cobaltate(II)] dihydrate.

Project description:The asymmetric unit of the title compound, [Co(C2H6N5)2(H2O)4][Co(C7H3NO4)2]2·2H2O, features 1.5 Co(II) ions (one anionic complex and one half cationic complex) and one water mol-ecule. In the cationic complex, the Co(II) atom is located on an inversion centre and is coordinated by two triazolium cations and four water mol-ecules, adopting an octa-hedral geometry where the N atoms of the two triazolium cations occupy the axial positions and the O atoms of the four water mol-ecules the equatorial positions. The two triazole ligands are parallel offset (with a distance of 1.38 Å between their planes). In the anionic complex, the Co(II) ion is six-coordinated by two N and four O atoms of the two pyridine-2,6-di-carboxyl-ate anions, exhibiting a slightly distorted octa-hedral coordination geometry in which the mean plane of the two pyridine-2,6-di-carboxyl-ate anions are almost perpendicular to each other, making a dihedral angle of 85.87 (2)°. In the crystal, mol-ecules are linked into a three-dimensional network via C-H⋯O, C-H⋯N, O-H⋯O and N-H⋯O hydrogen bonds.

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3,5-Diamino-4H-1,2,4-triazol-1-ium hydroxonium bis-(pyridine-2,6-di-carboxyl-ato)cobaltate(II) pyridine-2,6-dicarb-oxy-lic acid monohydrate.

Project description:The asymmetric unit of the title complex, (C(2)H(6)N(5))(H(3)O)[Co(C(7)H(3)NO(4))(2)]·C(7)H(5)NO(4)·H(2)O, contains a Co(II) ion coordin-ated by four O atoms and two N atoms from two dipicolinate ligands in a disorted octa-hedral environment, a protonated triazole mol-ecule, a neutral pyridine-2,6-dicarb-oxy-lic acid mol-ecule, a hydroxonium ion and a solvent water mol-ecule. In the crystal, the components are linked into a three-dimensional framework by inter-molecular O-H?O, N-H?O and N-H?N and weak C-H?O hydrogen bonds. In addition, ?-? stacking inter-actions with centroid-centroid distances in the range 3.4809?(7)-3.8145?(6)?Å are observed.

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Bis(5-phenyl-1H-1,2,4-triazol-3-yl) disulfide dihydrate.

Project description:A crystallographic twofold axis passing through the centre of the disulfide linkage in the title compound, C(16)H(12)N(6)S(2)·2H(2)O, results in one-half of the mol-ecule and one uncoordinated water mol-ecule described in the asymmetric unit. In the mol-ecule, the mean planes of the benzene and triazole rings are close to being coplanar and are separated by a dihedral angle of 2.08 (15)°. The triazole rings are twisted by a dihedral angle of 37.67 (6)° from the disulfide linkage. The crystal packing is stabilized by inter-molecular N-H⋯O and O-H⋯N hydrogen bonds with the water mol-ecules, forming a three-dimensional supra-molecular network.

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Bis{4-[(4H-1,2,4-triazol-4-yl)iminomethyl]pyridinium} diaquapentanitratocerate(III).

Project description:The asymmetric unit of the title compound, (C(8)H(8)N(5))(2)[Ce(NO(3))(5)(H(2)O)(2)], contains one independent protonated 4-pyridyl-methyl-eneamino-1,2,4-triazole cation and half of a centrosymmetric [Ce(NO(3))(5)(H(2)O)(2)](2-) anion. The Ce atom coordinated by five NO(3) (-) anions and two water mol-ecules, exhibiting a distorted 10-coordination. In the crystal structure, inter-molecular O-H?N and N-H?O hydrogen bonds result in the formation of a supramolecular structure.

| S-EPMC2968024 | biostudies-literature

Poly[[[diisothio-cyanato-cobalt(II)]-bis-[?-4-tert-butyl-2,6-bis-(1,2,4-triazol-1-ylmeth-yl)phenol]] dimethyl-formamide disolvate dihydrate].

Project description:In the title compound, {[Co(NCS)(2)(C(16)H(20)N(6)O)(2)]·2C(3)H(7)NO·2H(2)O}(n), each Co(II) ion located on an inversion center is six-coordinated by four equatorial N atoms from four different 4-tert-butyl-2,6-bis-(1,2,4-triazol-1-ylmeth-yl)phenol (L) ligands, and by two N atoms from two axial thio-cyanate anions [Co-N = 2.104?(3)-2.144?(3)?Å]. The metal centres are connected via the bidentate L ligands into two-dimensional polymeric layers parallel to bc plane. The dimethyl-formamide and solvent water mol-ecules participate in inter-molecular O-H?O and O-H?S hydrogen bonds, which consolidate the crystal packing.

| S-EPMC2968591 | biostudies-literature

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