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5-Amino-1H-1,2,4-triazol-4-ium-3-carboxylate hemihydrate
The asymmetric unit of the title compound, C(3)H(4)N(4)O(2)·0.5H(2)O, 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 cry...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2011
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3213518/ https://www.ncbi.nlm.nih.gov/pubmed/22091097 http://dx.doi.org/10.1107/S160053681102811X |
Sumario: | The asymmetric unit of the title compound, C(3)H(4)N(4)O(2)·0.5H(2)O, 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]. |
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