Information card for entry 1545493

Structure parameters

• Chemical name: 3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium 4-nitrobenzoate dihydrate
• Formula: C9 H14 N6 O6
• Calculated formula: C9 H14 N6 O6
• SMILES: c1(ccc(cc1)C(=O)[O-])N(=O)=O.c1([nH]c(n[nH+]1)N)N.O.O
• Title of publication: 3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium 4-nitrobenzoate dihydrate
• Authors of publication: Lahmidi, Sanae; Essassi, El Mokhtar; Benchidmi, Mohammed; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170159
• a: 7.205 ± 0.0002 Å
• b: 19.8831 ± 0.0006 Å
• c: 9.7676 ± 0.0003 Å
• α: 90°
• β: 105.691 ± 0.001°
• γ: 90°
• Cell volume: 1347.14 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes