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Bis[3-methyl-5-(pyridin-2-yl)-1H-pyrazol-4-yl] selenide methanol hemisolvate.

ABSTRACT: The asymmetric unit of the title compound, C18H16N6Se·0.5CH3OH, contains two independent mol-ecules of bis-[3-methyl-5-(pyridin-2-yl)-1H-pyrazol-4-yl] selenide with similar C-Se-C bond angles [99.30?(14) and 98.26?(13)°], and a methanol molecule of solvation. In one mol-ecule, the dihedral angles between pyrazole and neighbouring pyridine rings are 18.3?(2) and 15.8?(2)°, and the corresponding angles in the other mol-ecule are 13.5?(2) and 8.3?(2)°. In the crystal, the selenide and solvent mol-ecules are linked by classical O-H?N and N-H?N hydrogen bonds, as well as by weak C-H?O and C-H?? inter-actions, forming a three-dimensional supra-molecular architecture.

SUBMITTER: Seredyuk M

PROVIDER: S-EPMC3998294 | biostudies-literature | 2014 Feb

REPOSITORIES: biostudies-literature

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Bis[3-methyl-5-(pyridin-2-yl)-1H-pyrazol-4-yl] selenide methanol hemisolvate.

Seredyuk Maksym M Sharkina Natalia O NO Gumienna-Kontecka Elzbieta E Kapshuk Anatoly A AA

Acta crystallographica. Section E, Structure reports online 20140111 Pt 2

The asymmetric unit of the title compound, C18H16N6Se·0.5CH3OH, contains two independent mol-ecules of bis-[3-methyl-5-(pyridin-2-yl)-1H-pyrazol-4-yl] selenide with similar C-Se-C bond angles [99.30 (14) and 98.26 (13)°], and a methanol molecule of solvation. In one mol-ecule, the dihedral angles between pyrazole and neighbouring pyridine rings are 18.3 (2) and 15.8 (2)°, and the corresponding angles in the other mol-ecule are 13.5 (2) and 8.3 (2)°. In the crystal, the selenide and solvent mol-e ...[more]

PMID: 24764855

Similar Datasets

[Aqua-bis-(nitrato-?O)copper(II)]-?-{bis-[5-methyl-3-(pyridin-2-yl)-1H-pyrazol-4-yl]selenide}-[diaqua-(nitrato-?O)copper(II)] nitrate monohydrate.

Project description:In the title binuclear complex, [Cu2(NO3)3(C18H16N6Se)(H2O)3]NO3·H2O, the Cu(II) ions are penta-coordinated in a tetra-gonal-pyramidal geometry. In both cases, the equatorial planes are formed by a chelating pyrazole-pyridine group, a water mol-ecule and a nitrate O atom, whereas the apical positions are occupied by a water mol-ecule for one Cu(II) ion and a nitrate O atom for the other. The organic selenide ligand adopts a trans configuration with respect to the C-Se-C plane. Numerous inter-molecular O-H?O and N-H?O hydrogen bonds between the coordinating and lattice water mol-ecules, nitrate anions and pyrazole groups are observed. ?-? stacking inter-actions between the pyridine rings [averaged centroid-centroid distance = 3.652?(5)?Å] are also present. The lattice water molecule is equally disordered over two sets of sites.

| S-EPMC3588734 | biostudies-literature

Chloridobis[2-(1,5-dimethyl-1H-pyrazol-3-yl-?N)-1-methyl-1H-imidazole-?N]copper(II) chloride methanol hemisolvate tetra-hydrate.

Project description:In the title compound, [CuCl(C(9)H(12)N(4))(2)]Cl·0.5CH(3)OH·4H(2)O, the Cu(II) ion adopts a distorted trigonal-bipyramidal coordination arising from two bidentate ligands and a Cl(-) anion. The two heterocyclic ligands are planar with dihedral angles of 3.4?(1) and 0.7?(1)° between the pyrazole and imidazole rings. In the crystal, water mol-ecules and uncoordinated chloride anions form an O-H?Cl and O-H?O hydrogen-bonded sheet parallel to (100) which lies between two layers of complex mol-ecules. The packing is further stabilized by C-H?Cl and C-H?O hydrogen bonds. The methanol solvent mol-ecule is disordered across a centre of inversion.

| S-EPMC2979776 | biostudies-literature

catena-Poly[[copper(II)-bis[?-bis(3,5-dimethyl-1H-pyrazol-4-yl) selenide]] bis(perchlorate)].

Project description:In the title compound, {[Cu(C(10)H(14)N(4)Se)(2)](ClO(4))(2)}(n), the Cu(II) ion is located on a twofold rotation axis and has a tetra-gonally distorted square-planar geometry constituted by four N atoms. A pair of bis(3,5-dimethyl-1H-pyrazol-4-yl) selenide (L) ligands bridges the copper centers into a polymeric chain extending along [001]. The perchlorate anions are involved in inter-molecular N-H?O hydrogen bonding, which links the chains into layers parallel to the bc plane.

| S-EPMC2971148 | biostudies-literature

4-[(5-Hydr-oxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenyl-meth-yl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate.

Project description:The asymmetric unit of the title compound, C(27)H(24)N(4)O(2)·0.5C(2)H(6)O, comprises two crystallographically independent mol-ecules (A and B) with slightly different conformations, and one ethanol mol-ecule of crystallization. Intra-molecular C-H⋯O and O-H⋯O hydrogen bonds generate six- and eight-membered rings, producing S(6) and S(8) ring motifs, respectively. In mol-ecule A, one of the benzene rings is disordered over two positions, with site-occupancy factors of 0.542 (11) and 0.458 (11). The dihedral angles between the central benzene ring and the two outer benzene rings are 73.88 (9) and 82.6 (2)/88.9 (2)° in mol-ecule A, and 80.81 (8) and 79.38 (8)° in mol-ecule B. In the crystal structure, mol-ecules form infinite one-dimensional chains in the (101) plane. The crystal structure is stabilized by inter-molecular O-H⋯N, N-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds, weak C-H⋯π and π-π [centroid-centroid = 3.5496 (1) Å] inter-actions.

| S-EPMC2967978 | biostudies-literature

Bis[4-(4-chloro-benzo-yl)-3-methyl-1-phenyl-1H-pyrazol-5-olato-κO,O']bis-(methanol-κO)nickel(II).

Project description:The mol-ecular structure of the neutral mononuclear title complex, [Ni(C(17)H(12)ClN(2)O(2))(2)(CH(3)OH)(2)], is centrosymmetric. The Ni(II) atom, which is located on an inversion center, is in a distorted octahedral coordination, defined by four O atoms from two ligands as well as two O atoms from two methanol mol-ecules. Inter-molecular O-H⋯N hydrogen bonds between the hy-droxy group of methanol and a pyrazole N atom link the mol-ecules, forming a two-dimensional network parallel to (100).

| S-EPMC3008993 | biostudies-literature

Bis[tris-(1H-pyrazol-1-yl-?N)methane]-nickel(II) bis-{[tris-(1H-pyrazol-1-yl-?N)methane]-tris-(thio-cyanato-?N)nickelate(II)} methanol disolvate.

Project description:Attempts to prepare the mononuclear [(tpm)Ni(II)L(3)](-1) [tpm = tris-(1H-pyrazol-1-yl)methane and L = thio-cyanate] anion yielded the methanol-solvated salt, [(tpm)(2)Ni(II)][(tpm)Ni(II)(NCS)(3)](2)·2CH(3)OH or [Ni(C(10)H(10)N(6))(2)][Ni(NCS)(3)(C(10)H(10)N(6))](2)·2CH(3)OH. The asymmetric unit consists of half a centrosymmetric bis-[tris-(1H-pyrazol-1-yl)methane]-nickel(II) cation and an octa-hedral nickelate(II) anion bound to one tpm and three L ligands, and a methanol solvent mol-ecule. One of the L ligands is disordered over two positions with occupancy factors of 0.650?(3) and 0.350?(3). There are O-H?S inter-actions between the methanol and the disordered thio-cyanate anion, and a weak C-H?O hydrogen bond between the cation and the methanol O atom.

| S-EPMC3238592 | biostudies-literature

1,1'-Bis(1-acetyl-5-methyl-1H-pyrazol-3-yl)ferrocene.

Project description:The title compound, [Fe(C(11)H(11)N(2)O)(2)], crystallizes with two independent mol-ecules in the asymmetric unit which have have different conformations. In one mol-ecule, the two ferrocene cyclo-penta-dienyl rings are fully eclipsed and the two pyrazole rings are syn to each other; in the other, the two cyclo-penta-dienyl rings are synclinal and the pyrazole rings are anti. In both mol-ecules, the acetyl group attached to the pyrazole ring is oriented away from the iron-cyclo-penta-dienyl group of ferrocene.

| S-EPMC3246958 | biostudies-literature

2-[3-(Pyridin-1-ium-2-yl)-1H-pyrazol-1-yl]-6-[3-(pyridin-2-yl)-1H-pyrazol-1-yl]pyridinium sulfate methanol monosolvate.

Project description:The title solvated salt, C21H17N7 (2+)·SO4 (2-)·CH3OH, was obtained when we attempted to prepare the complex of ferrous sulfate and 2,6-bis-[3-(pyridin-2-yl)-1H-pyrazol-1-yl]pyridine in methanol. The dihedral angles between adjacent pyridine and pyrazole rings range from 3.8?(1) to 13.4?(1)°. An intra-molecular N-H?N hydrogen bond occurs. In the crystal, N-H?O and O-H?N hydrogen bonds between solvent methanol mol-ecules and the cations generate zigzag chains along [110].

| S-EPMC3647881 | biostudies-other

Bis{?-2-[bis-(pyridin-2-yl)methyl-idene]hydrazinecarbothio-amidato}bis-[bromido-copper(II)] methanol disolvate.

Project description:In the centrosymmetric binuclear title compound, [Cu(2)Br(2)(C(12)H(10)N(5)S)(2)]·2CH(3)OH, the Cu(II) ion adopts a slightly dis-torted square-pyramidal coordination geometry. The hydrazine carbothio-amide moiety and one of the pyridyl rings together adopt an almost planar arrangement, with a maximum deviation of 0.052?(4)?Å for the C atom of the thio-urea moiety. There are two mol-ecules of methanol solvent per complex in the asymmetric unit. The nonconventional intra-molecular C-H?Br hydrogen bonds make the mol-ecule more rigid, whereas the conventional N-H?N and O-H?Br inter-molecular hydrogen-bonding inter-actions, supported with N-H?? inter-actions, establish a supra-molecular linkage among the mol-ecules in the crystal. An intermolecular C-H?O inter-action is also present.

| S-EPMC3297285 | biostudies-literature

Crystal structure of bis-{(3,5-di-methyl-pyrazol-1-yl)di-hydro-[3-(pyridin-2-yl)pyrazol-1-yl]-borato}iron(II).

Project description:The structure determination of [Fe(C13H15BN5)2] was undertaken as part of a project on the modification of the recently published spin-crossover (SCO) complex [Fe{H2B(pz)(pypz)}2] (pz = pyrazole, pypz = pyridyl-pyrazole). To this end, a new ligand was synthesized in which two additional methyl groups are present. Its reaction with iron tri-fluoro-methane-sulfonate led to a pure sample of the title compound, as proven by X-ray powder diffraction. The asymmetric unit consists of one complex mol-ecule in a general position. The FeII atom is coordinated by two tridentate N-binding {H2B(3,5-(CH3)2-pz)(pypz)}- ligands. The Fe-N bond lengths range between 2.1222?(13) and 2.3255?(15)?Å, compatible with FeII in the high-spin state, which was also confirmed by magnetic measurements. Other than a very weak C-H?N non-classical hydrogen bond linking individual mol-ecules into rows extending parallel to [010], there are no remarkable inter-molecular inter-actions.

| S-EPMC7405558 | biostudies-literature

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