Information card for entry 2214618

Structure parameters

• Chemical name: Sodium N-bromo-2,4-dichlorobenzenesulfonamidate sesquihydrate
• Formula: C6 H6 Br Cl2 N Na O3.5 S
• Calculated formula: C6 H6 Br Cl2 N Na O3.5 S
• SMILES: O.c1(c(cc(cc1)Cl)Cl)S(=O)([O-])=NBr.[Na+].O
• Title of publication: Sodium <i>N</i>-bromo-2,4-dichlorobenzenesulfonamidate sesquihydrate
• Authors of publication: B. Thimme Gowda; Miroslav Tokarčík; Jozef Kožíšek; Hartmut Fuess
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2115 - m2116
• a: 11.117 ± 0.0015 Å
• b: 6.78 ± 0.001 Å
• c: 30.567 ± 0.004 Å
• α: 90°
• β: 99.124 ± 0.015°
• γ: 90°
• Cell volume: 2274.8 ± 0.6 ų
• Cell temperature: 304 ± 2 K
• Ambient diffraction temperature: 304 ± 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: 0.0638
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes