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

The asymmetric unit of the title 1:1 salt 1,2,4-triazolium hydrogen oxalate, C(2)H(4)N(3) (+)·C(2)HO(4) (−) (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]....

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Autores principales: Ponjan, Nutcha, Aroonchat, Purita, Chainok, Kittipong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7001815/
https://www.ncbi.nlm.nih.gov/pubmed/32071735
http://dx.doi.org/10.1107/S2056989019017304
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author Ponjan, Nutcha
Aroonchat, Purita
Chainok, Kittipong
author_facet Ponjan, Nutcha
Aroonchat, Purita
Chainok, Kittipong
author_sort Ponjan, Nutcha
collection PubMed
description The asymmetric unit of the title 1:1 salt 1,2,4-triazolium hydrogen oxalate, C(2)H(4)N(3) (+)·C(2)HO(4) (−) (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[Image: see text]). 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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spelling pubmed-70018152020-02-18 Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate Ponjan, Nutcha Aroonchat, Purita Chainok, Kittipong Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title 1:1 salt 1,2,4-triazolium hydrogen oxalate, C(2)H(4)N(3) (+)·C(2)HO(4) (−) (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[Image: see text]). 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. International Union of Crystallography 2020-01-07 /pmc/articles/PMC7001815/ /pubmed/32071735 http://dx.doi.org/10.1107/S2056989019017304 Text en © Ponjan et al. 2020 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/
spellingShingle Research Communications
Ponjan, Nutcha
Aroonchat, Purita
Chainok, Kittipong
Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate
title Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate
title_full Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate
title_fullStr Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate
title_short Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate
title_sort crystal structure and hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7001815/
https://www.ncbi.nlm.nih.gov/pubmed/32071735
http://dx.doi.org/10.1107/S2056989019017304
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