Information card for entry 2222166

Structure parameters

• Chemical name: Sodium <i>N</i>-chloro-2-methylbenzenesulfonamidate sesquihydrate
• Formula: C7 H10 Cl N Na O3.5 S
• Calculated formula: C7 H10 Cl N Na O3.5 S
• SMILES: O.c1(c(cccc1)C)S(=NCl)(=O)[O-].[Na+].O
• Title of publication: Sodium <i>N</i>-chloro-2-methylbenzenesulfonamidate sesquihydrate
• Authors of publication: Gowda, B. Thimme; Foro, Sabine; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: m700
• a: 11.011 ± 0.001 Å
• b: 6.6434 ± 0.0006 Å
• c: 14.447 ± 0.001 Å
• α: 90°
• β: 100.35 ± 0.007°
• γ: 90°
• Cell volume: 1039.61 ± 0.15 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.023
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes