5-Amino-1H-1,2,4-triazol-4-ium-3-carboxylate hemihydrate

5-Amino-1H-1,2,4-triazol-4-ium-3-carboxylate hemihydrate

The asymmetric unit of the title compound, C3H4N4O2·0.5H2O, comprises two whole molecules of 5-amino-1H-1,2,4-triazole-3-carboxylic acid in its zwitterionic form (proton transfer occurs from the carboxylic acid group to the N heteroatom at position 1), plus one water molecule of crystal...

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Main Authors: José A. Fernandes, Bing Liu, João P. C. Tomé, Luís Cunha-Silva, Filipe A. Almeida Paz
Format: Article
Language:English
Published: International Union of Crystallography 2011-08-01
Series:Acta Crystallographica Section E
Online Access:http://scripts.iucr.org/cgi-bin/paper?S160053681102811X
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spelling doaj-46e219cb23cc479ca5c0d4c5940ea5ba2020-11-25T02:46:35ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682011-08-01678o2073o207410.1107/S160053681102811X5-Amino-1H-1,2,4-triazol-4-ium-3-carboxylate hemihydrateJosé A. FernandesBing LiuJoão P. C. ToméLuís Cunha-SilvaFilipe A. Almeida PazThe asymmetric unit of the title compound, C3H4N4O2·0.5H2O, comprises two whole molecules of 5-amino-1H-1,2,4-triazole-3-carboxylic acid in its zwitterionic form (proton transfer occurs from the carboxylic acid group to the N heteroatom at position 1), plus one water molecule of crystallization. The organic moieties are disposed into supramolecular layers linked by N—H...O and N—H...N hydrogen bonds parallel to the bc plane. Additional O—H...O and N—H...O hydrogen bonds involving the water molecules and the organic molecules lead to the formation of double-deck supramolecular arrangements which are interconnected along the a axis via π–π stacking [centroid–centroid distance = 3.507 (3) Å].http://scripts.iucr.org/cgi-bin/paper?S160053681102811X
collection DOAJ
language English
format Article
sources DOAJ
author José A. Fernandes
Bing Liu
João P. C. Tomé
Luís Cunha-Silva
Filipe A. Almeida Paz
spellingShingle José A. Fernandes
Bing Liu
João P. C. Tomé
Luís Cunha-Silva
Filipe A. Almeida Paz
5-Amino-1H-1,2,4-triazol-4-ium-3-carboxylate hemihydrate
Acta Crystallographica Section E
author_facet José A. Fernandes
Bing Liu
João P. C. Tomé
Luís Cunha-Silva
Filipe A. Almeida Paz
author_sort José A. Fernandes
title 5-Amino-1H-1,2,4-triazol-4-ium-3-carboxylate hemihydrate
title_short 5-Amino-1H-1,2,4-triazol-4-ium-3-carboxylate hemihydrate
title_full 5-Amino-1H-1,2,4-triazol-4-ium-3-carboxylate hemihydrate
title_fullStr 5-Amino-1H-1,2,4-triazol-4-ium-3-carboxylate hemihydrate
title_full_unstemmed 5-Amino-1H-1,2,4-triazol-4-ium-3-carboxylate hemihydrate
title_sort 5-amino-1h-1,2,4-triazol-4-ium-3-carboxylate hemihydrate
publisher International Union of Crystallography
series Acta Crystallographica Section E
issn 1600-5368
publishDate 2011-08-01
description The asymmetric unit of the title compound, C3H4N4O2·0.5H2O, comprises two whole molecules of 5-amino-1H-1,2,4-triazole-3-carboxylic acid in its zwitterionic form (proton transfer occurs from the carboxylic acid group to the N heteroatom at position 1), plus one water molecule of crystallization. The organic moieties are disposed into supramolecular layers linked by N—H...O and N—H...N hydrogen bonds parallel to the bc plane. Additional O—H...O and N—H...O hydrogen bonds involving the water molecules and the organic molecules lead to the formation of double-deck supramolecular arrangements which are interconnected along the a axis via π–π stacking [centroid–centroid distance = 3.507 (3) Å].
url http://scripts.iucr.org/cgi-bin/paper?S160053681102811X
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AT luamp237scunhasilva 5amino1h124triazol4ium3carboxylatehemihydrate
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