Information card for entry 2226383

Structure parameters

• Chemical name: 4-Chloro-<i>N</i>-(3-chlorobenzoyl)benzenesulfonamide monohydrate
• Formula: C13 H11 Cl2 N O4 S
• Calculated formula: C13 H11 Cl2 N O4 S
• SMILES: Clc1ccc(S(=O)(=O)NC(=O)c2cc(Cl)ccc2)cc1.O
• Title of publication: 4-Chloro-<i>N</i>-(3-chlorobenzoyl)benzenesulfonamide monohydrate
• Authors of publication: Suchetan, P. A.; Gowda, B. Thimme; Foro, Sabine; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1773
• a: 46.909 ± 0.003 Å
• b: 4.9469 ± 0.0005 Å
• c: 12.919 ± 0.001 Å
• α: 90°
• β: 95.938 ± 0.009°
• γ: 90°
• Cell volume: 2981.8 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0743
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes