Information card for entry 2011398

Structure parameters

• Common name: Chloramine-B
• Formula: C6 H8 Cl N Na O3.5 S
• Calculated formula: C6 H8 Cl N Na O3.5 S
• SMILES: [Na+].ClN=S([O-])(=O)c1ccccc1.O.O
• Title of publication: Chloramine-B sesquihydrate
• Authors of publication: George, Elizabeth; Vivekanandan, Subramania; Sivakumar, Kandasamy
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1208 - 1209
• a: 10.45 ± 0.003 Å
• b: 6.623 ± 0.003 Å
• c: 14.828 ± 0.004 Å
• α: 90°
• β: 103.31 ± 0.03°
• γ: 90°
• Cell volume: 998.7 ± 0.6 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: 0.038
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes