Information card for entry 2231944

Structure parameters

• Chemical name: 1<i>H</i>-1,2,4-Triazol-4-ium 4-nitrobenzenesulfonate monohydrate
• Formula: C8 H10 N4 O6 S
• Calculated formula: C8 H10 N4 O6 S
• SMILES: O.O=S(=O)([O-])c1ccc(N(=O)=O)cc1.c1[nH]cn[nH+]1
• Title of publication: 1<i>H</i>-1,2,4-Triazol-4-ium 4-nitrobenzenesulfonate monohydrate
• Authors of publication: Hemamalini, Madhukar; Razak, Ibrahim Abdul; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2655
• a: 14.0931 ± 0.0013 Å
• b: 6.4859 ± 0.0006 Å
• c: 14.5707 ± 0.0014 Å
• α: 90°
• β: 117.182 ± 0.002°
• γ: 90°
• Cell volume: 1184.77 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes