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Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate.

ABSTRACT: The asymmetric unit of the title 1:1 salt 1,2,4-triazolium hydrogen oxalate, C2H4N3 +·C2HO4 - (I), comprises one 1,2,4-triazolium cation and one hydrogen oxalate anion. In the crystal, the hydrogen oxalate anions are linked by O-H⋯O hydrogen bonds into chains running parallel to [100]. In turn, the anionic chains are linked through the 1,2,4-triazolium cations by charge-assisted +N-H⋯O- hydrogen bonds into sheets aligned parallel to (01). The sheets are further stacked through π-π inter-actions between the 1,2,4-triazolium rings [centroid-to-centroid distance = 3.642 (3) Å, normal distance = 3.225 (3) Å, slippage 1.691 Å], resulting in the formation of a three-dimensional supra-molecular network. Hirshfeld surface analysis of the title salt suggests that the most significant contributions to the crystal packing are by H⋯O/O⋯H and H⋯N/N⋯H contacts involving the hydrogen bonds.

SUBMITTER: Ponjan N

PROVIDER: S-EPMC7001815 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate.

Ponjan Nutcha N Aroonchat Purita P Chainok Kittipong K

Acta crystallographica. Section E, Crystallographic communications 20200107 Pt 2

The asymmetric unit of the title 1:1 salt 1,2,4-triazolium hydrogen oxalate, C2H4N3 +·C2HO4 - (I), comprises one 1,2,4-triazolium cation and one hydrogen oxalate anion. In the crystal, the hydrogen oxalate anions are linked by O-H⋯O hydrogen bonds into chains running parallel to [100]. In turn, the anionic chains are linked through the 1,2,4-triazolium cations by charge-assisted +N-H⋯O- hydr ...[more]

PMID: 32071735

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