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Hydrogen bonding in the crystal structure of the molecular salt of pyrazole-pyrazolium picrate.

ABSTRACT: The asymmetric unit of the title organic salt [systematic name: 1H-pyrazol-2-ium 2,4,6-tri-nitro-phenolate-1H-pyrazole (1/1)], H(C3H4N2)2 (+)·C6H2N3O7 (-), consists of one picrate anion and one hydrogen-bonded dimer of a pyrazolium monocation. The H atom involved in the dimer N-H?N hydrogen bond is disordered over both symmetry-unique pyrazole mol-ecules with occupancies of 0.52?(5) and 0.48?(5). In the crystal, the component ions are linked into chains along [100] by two different bifurcated N-H?(O,O) hydrogen bonds. In addition, weak C-H?O hydrogen bonds link inversion-related chains, forming columns along [100].

SUBMITTER: Su P

PROVIDER: S-EPMC4908572 | biostudies-literature | 2016 Jun

REPOSITORIES: biostudies-literature

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Hydrogen bonding in the crystal structure of the molecular salt of pyrazole-pyrazolium picrate.

Su Ping P Song Xue-Gang XG Sun Ren-Qiang RQ Xu Xing-Man XM

Acta crystallographica. Section E, Crystallographic communications 20160527 Pt 6

The asymmetric unit of the title organic salt [systematic name: 1H-pyrazol-2-ium 2,4,6-tri-nitro-phenolate-1H-pyrazole (1/1)], H(C3H4N2)2 (+)·C6H2N3O7 (-), consists of one picrate anion and one hydrogen-bonded dimer of a pyrazolium monocation. The H atom involved in the dimer N-H⋯N hydrogen bond is disordered over both symmetry-unique pyrazole mol-ecules with occupancies of 0.52 (5) and 0.48 (5). In the crystal, the component ions are linked into chains along [100] by two different bifurcated N- ...[more]

PMID: 27308060

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