Information card for entry 2217591

Structure parameters

• Chemical name: 4-(4-Nitrobenzenesulfonamido)pyridinium trichloroacetate
• Formula: C13 H10 Cl3 N3 O6 S
• Calculated formula: C13 H10 Cl3 N3 O6 S
• SMILES: S(=O)(=O)(Nc1cc[nH+]cc1)c1ccc(N(=O)=O)cc1.ClC(Cl)(Cl)C(=O)[O-]
• Title of publication: 4-(4-Nitrobenzenesulfonamido)pyridinium trichloroacetate
• Authors of publication: Peng-Wei Zhang; Wen-Yuan Gao; Li Zhang; Shou-Cheng Pu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o438 - o438
• a: 22.017 ± 0.004 Å
• b: 6.2187 ± 0.0012 Å
• c: 12.719 ± 0.003 Å
• α: 90°
• β: 97.48 ± 0.03°
• γ: 90°
• Cell volume: 1726.6 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 111 ± 2 K
• Number of distinct elements: 6
• 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: 0.0603
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes