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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...

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Detalles Bibliográficos
Autores principales: Fernandes, José A., Liu, Bing, Tomé, João P. C., Cunha-Silva, Luís, Almeida Paz, Filipe A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
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
Descripción
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].