Information card for entry 2234363

Structure parameters

• Chemical name: 5-Amino-3-carboxy-1<i>H</i>-1,2,4-triazol-4-ium nitrate monohydrate
• Formula: C3 H7 N5 O6
• Calculated formula: C3 H7 N5 O6
• SMILES: O=N(=O)[O-].n1[nH+]c(N)[nH]c1C(=O)O.O
• Title of publication: 5-Amino-3-carboxy-1<i>H</i>-1,2,4-triazol-4-ium nitrate monohydrate
• Authors of publication: Berrah, Fadila; Bouchene, Rafika; Bouacida, Sofiane; Roisnel, Thierry
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1116
• a: 4.9934 ± 0.0013 Å
• b: 6.7454 ± 0.0017 Å
• c: 12.446 ± 0.003 Å
• α: 97.572 ± 0.012°
• β: 100.524 ± 0.013°
• γ: 98.933 ± 0.013°
• Cell volume: 401.59 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes