Information card for entry 2220340

Structure parameters

• Chemical name: 4-(4-Nitrobenzenesulfonamido)pyridinium bromide
• Formula: C11 H10 Br N3 O4 S
• Calculated formula: C11 H10 Br N3 O4 S
• SMILES: [Br-].S(=O)(=O)(Nc1cc[nH+]cc1)c1ccc(N(=O)=O)cc1
• Title of publication: 4-(4-Nitrobenzenesulfonamido)pyridinium bromide
• Authors of publication: Zhao, Liang; Yu, Qi-Fei; Wu, Qiong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2308
• a: 38.242 ± 0.008 Å
• b: 5.2852 ± 0.0011 Å
• c: 13.941 ± 0.003 Å
• α: 90°
• β: 108.18 ± 0.03°
• γ: 90°
• Cell volume: 2677.1 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes