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Carbamo-yl(di-amino-methyl-idene)aza-nium 3-nitro-5-oxo-4,5-di-hydro-1H-1,2,4-triazol-4-ide.

ABSTRACT: In the anion of the title salt, C2H7N4O(+)·C2HN4O3 (-), the negative charge resides formally on the N(3) atom of the triazole ring. In the crystal, the N(3) and exocyclic O atoms are hydrogen-bond acceptors with respect to the formally double-bond iminium and amido N atoms of the cation. The cation and anion are almost planar (r.m.s. deviations = 0.012 and 0.051?Å, respectively), but they are slightly bent with respect to each other [dihedral angle = 12.6?(1)°]. In the crystal, adjacent anions and cations are linked by extensive N-H?N and N-H?O hydrogen bonds, generating a ribbon running along the b-axis direction.

SUBMITTER: Huang XP

PROVIDER: S-EPMC3770364 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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Carbamo-yl(di-amino-methyl-idene)aza-nium 3-nitro-5-oxo-4,5-di-hydro-1H-1,2,4-triazol-4-ide.

Huang Xin-Ping XP Wang Bo-Zhou BZ Li Dong-Ping DP Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20130612 Pt 7

In the anion of the title salt, C2H7N4O(+)·C2HN4O3 (-), the negative charge resides formally on the N(3) atom of the triazole ring. In the crystal, the N(3) and exocyclic O atoms are hydrogen-bond acceptors with respect to the formally double-bond iminium and amido N atoms of the cation. The cation and anion are almost planar (r.m.s. deviations = 0.012 and 0.051 Å, respectively), but they are slightly bent with respect to each other [dihedral angle = 12.6 (1)°]. In the crystal, adjacent anions a ...[more]

PMID: 24046649

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