Information card for entry 2219749

Structure parameters

• Chemical name: 4-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)(N=c1cc[nH]cc1)c1ccc(N(=O)=O)cc1.O
• Title of publication: 4-Nitro-<i>N</i>-(4-pyridinio)benzenesulfonamidate monohydrate
• Authors of publication: Chen, Yu-Zhen; Gao, Han; Li, Gang; Chen, Xiao-Jing; Niu, Sheng-Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2109
• a: 6.7766 ± 0.0014 Å
• b: 8.3932 ± 0.0017 Å
• c: 21.717 ± 0.004 Å
• α: 90°
• β: 92.35 ± 0.03°
• γ: 90°
• Cell volume: 1234.2 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0709
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes