Information card for entry 2220211

Structure parameters

• Chemical name: 2-Nitro-<i>N</i>-(4-pyridinio)benzenesulfonamidate monohydrate
• Formula: C11 H11 N3 O5 S
• Calculated formula: C11 H11 N3 O5 S
• SMILES: S(=O)([O-])(=Nc1cc[nH+]cc1)c1ccccc1N(=O)=O.O
• Title of publication: 2-Nitro-<i>N</i>-(4-pyridinio)benzenesulfonamidate monohydrate
• Authors of publication: Hu, Liang-Bin; Chen, Jian; Liu, Chang-Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2277
• a: 8.7206 ± 0.0017 Å
• b: 11.972 ± 0.002 Å
• c: 12.743 ± 0.003 Å
• α: 90°
• β: 107.65 ± 0.03°
• γ: 90°
• Cell volume: 1267.8 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes