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

Authors: Nutcha Ponjan; Purita Aroonchat; Kittipong Chainok;

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\overline{1}). The sheets are further stacked through π–π interactions 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 supramolecular 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.

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Keywords

crystal structure, hirshfeld surface, Crystallography, salts, QD901-999, hydrogen bonds, Research Communications

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
2
Average
Average
Average
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