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Bis-(3,5-diamino-4H-1,2,4-triazol-1-ium) 3,4-dioxocyclo-butane-1,2-diolate.

ABSTRACT: The asymmetric unit of the title compound, 2C2H6N5(+)·C4O4(2-), contains two 3,5-diamino-4H-1,2,4-triazolium cations and one squarate dianion. The squaric acid mol-ecule donated one H atom to each of the two 3,5-diamino-1,2,4-triazole mol-ecules at their N atoms. The squaric acid dianion has four C-O bonds which are shorter than a normal single C-O bond (1.426?Å) and are slightly longer than a normal C=O bond (1.23?Å), which indicates the degree of electron delocalization in the dianion. In the crystal, the cations and dianions are linked by N-H?N and N-H?O hydrogen bonds into a three-dimensional network.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3588514 | biostudies-literature | 2013 Mar

REPOSITORIES: biostudies-literature

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Bis-(3,5-diamino-4H-1,2,4-triazol-1-ium) 3,4-dioxocyclo-butane-1,2-diolate.

Fun Hoong-Kun HK Loh Wan-Sin WS Johnson Atim A Yousuf Sammer S Eno Ededet E

Acta crystallographica. Section E, Structure reports online 20130206 Pt 3

The asymmetric unit of the title compound, 2C2H6N5(+)·C4O4(2-), contains two 3,5-diamino-4H-1,2,4-triazolium cations and one squarate dianion. The squaric acid mol-ecule donated one H atom to each of the two 3,5-diamino-1,2,4-triazole mol-ecules at their N atoms. The squaric acid dianion has four C-O bonds which are shorter than a normal single C-O bond (1.426 Å) and are slightly longer than a normal C=O bond (1.23 Å), which indicates the degree of electron delocalization in the dianion. In the ...[more]

PMID: 23476545

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Bis[bis-(3,5-diamino-1H-1,2,4-triazol-4-ium)copper(I)] tris-(hexa-fluoridosilicate).

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A second ortho-rhom-bic polymorph of 3,5-diphenyl-4H-1,2,4-triazol-4-amine.

Project description:The present crystal structure is the second ortho-rhom-bic polymorph of the title compound, C(14)H(12)N(4). Whereas the structure in Pnma with Z' = 0.5 is already known [Ikemi et al. (2002 ▶). Heterocycl. Commun.8, 439-442], the present structure crystallizes in the space group Pbca with Z' = 1. The dihedral angle between the two phenyl rings is 23.5 (4)° and the dihedral angles between central ring and the phenyl rings are 41.0 (3) and 26.3 (5)°. In the 4-amino-1,2,4-trizole fragment, the C=N distances are 1.321 (3) and 1.315 (3) Å, which are much shorter than the C-N distances of 1.367 (3) and 1.357 (3) Å. In the crystal, adjacent mol-ecules are linked by N-H⋯N hydrogen bonds.

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