Information card for entry 3500020

Structure parameters

• Chemical name: Benzenesulfonyl chloride, 4-chloro-
• Formula: C6 H4 Cl2 O2 S
• Calculated formula: C6 H4 Cl2 O2 S
• SMILES: ClS(=O)(=O)c1ccc(Cl)cc1
• Title of publication: 4-Chlorobenzenesulfonyl chloride
• Authors of publication: Thierry Maris
• Journal of publication: Personal communication to COD
• Year of publication: 2019
• a: 6.2577 ± 0.0003 Å
• b: 7.7878 ± 0.0004 Å
• c: 16.1579 ± 0.0008 Å
• α: 90°
• β: 97.32 ± 0.003°
• γ: 90°
• Cell volume: 781.02 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes