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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]....
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2020
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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. |
format | Online Article Text |
id | pubmed-7001815 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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