Information card for entry 2202468

Structure parameters

• Common name: m-nitrobenzenesulfonyl chloride
• Chemical name: 3-Nitrobenzenesulfonyl chloride
• Formula: C6 H4 Cl N O4 S
• Calculated formula: C6 H4 Cl N O4 S
• SMILES: ClS(=O)(=O)c1cccc(N(=O)=O)c1
• Title of publication: 3-Nitrobenzenesulfonyl chloride: molecular aggregation through C—H···O interactions
• Authors of publication: Nagarajan Vembu; Maruthai Nallu; Elinor C. Spencer; Judith A. K. Howard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o1036 - o1038
• a: 7.8868 ± 0.0004 Å
• b: 9.4298 ± 0.0004 Å
• c: 11.8789 ± 0.0005 Å
• α: 90°
• β: 107.318 ± 0.002°
• γ: 90°
• Cell volume: 843.4 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes