Information card for entry 2202795

Structure parameters

• Common name: Phenyl m-nitrobenzenesulfonate
• Chemical name: Phenyl 3-nitrobenzenesulfonate
• Formula: C12 H9 N O5 S
• Calculated formula: C12 H9 N O5 S
• SMILES: c1(cccc(c1)S(=O)(=O)Oc1ccccc1)N(=O)=O
• Title of publication: Phenyl 3-nitrobenzenesulfonate
• 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: 8
• Pages of publication: o1213 - o1215
• a: 17.458 ± 0.004 Å
• b: 12.287 ± 0.003 Å
• c: 5.4891 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1177.4 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes