Information card for entry 2201232

Structure parameters

• Chemical name: dihydronium 3-nitrobenzenesulfonate
• Formula: C6 H9 N O7 S
• Calculated formula: C6 H9 N O7 S
• SMILES: c1(S(=O)(=O)[O-])cc(N(=O)=O)ccc1.[OH2][H+][OH2]
• Title of publication: Dihydronium 3-nitrobenzenesulfonate
• Authors of publication: George, Clifford; Deschamps, Jeffrey R; Purdy, Andrew P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o1128 - o1129
• a: 7.872 ± 0.002 Å
• b: 7.986 ± 0.002 Å
• c: 9.414 ± 0.002 Å
• α: 90.456 ± 0.005°
• β: 95.284 ± 0.005°
• γ: 118.701 ± 0.005°
• Cell volume: 516 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes