Information card for entry 2234596

Structure parameters

• Chemical name: Bis(5-amino-3-carboxy-1<i>H</i>-1,2,4-triazol-4-ium) dihydrogenphosphate nitrate 5-amino-1<i>H</i>-1,2,4-triazol-4-ium-3-carboxylate
• Formula: C9 H16 N13 O13 P
• Calculated formula: C9 H16 N13 O13 P
• SMILES: O=N(=O)[O-].n1[nH+]c([nH]c1C(=O)[O-])N.Nc1[nH]nc([nH+]1)C(=O)O.P(=O)([O-])(O)O.c1([nH]nc([nH+]1)C(=O)O)N
• Title of publication: Bis(5-amino-3-carboxy-1<i>H</i>-1,2,4-triazol-4-ium) dihydrogenphosphate nitrate 5-amino-1<i>H</i>-1,2,4-triazol-4-ium-3-carboxylate
• Authors of publication: Berrah, Fadila; Bouchene, Rafika; Bouacida, Sofiane; Daran, Jean-Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1333 - o1334
• a: 19.2249 ± 0.0013 Å
• b: 13.2036 ± 0.0007 Å
• c: 7.7468 ± 0.0005 Å
• α: 90°
• β: 101.079 ± 0.007°
• γ: 90°
• Cell volume: 1929.8 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes