Information card for entry 2213755

Structure parameters

• Common name: Bromamine-B
• Chemical name: Sodium N-bromobenzenesulfonamidate sesquihydrate
• Formula: C6 H8 Br N Na O3.5 S
• Calculated formula: C6 H8 Br N Na O3.5 S
• SMILES: c1(ccccc1)S(=O)([O-])=NBr.O.O.[Na+]
• Title of publication: Sodium <i>N</i>-bromobenzenesulfonamidate sesquihydrate
• Authors of publication: B. Thimme Gowda; K. M. Usha; Jozef Kožíšek; Miroslav Tokarčík; Hartmut Fuess
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: m1739 - m1740
• a: 10.521 ± 0.003 Å
• b: 6.76 ± 0.002 Å
• c: 14.853 ± 0.004 Å
• α: 90°
• β: 103.97 ± 0.02°
• γ: 90°
• Cell volume: 1025.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes