Information card for entry 2230845

Structure parameters

• Chemical name: Sodium <i>N</i>-bromo-2-chlorobenzenesulfonamidate sesquihydrate
• Formula: C6 H7 Br Cl N Na O3.5 S
• Calculated formula: C6 H7 Br Cl N Na O3.5 S
• SMILES: c1(ccccc1Cl)S(=O)([O-])=NBr.[Na+].O.O
• Title of publication: Sodium <i>N</i>-bromo-2-chlorobenzenesulfonamidate sesquihydrate
• Authors of publication: Gowda, B. Thimme; Foro, Sabine; Shakuntala, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m870
• a: 11.2 ± 0.002 Å
• b: 6.728 ± 0.001 Å
• c: 28.304 ± 0.003 Å
• α: 90°
• β: 100.94 ± 0.01°
• γ: 90°
• Cell volume: 2094 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.251
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes