Information card for entry 2007224

Structure parameters

• Chemical name: Crystal structures of three diphenylsulphones
• Formula: C14 H13 N O4 S
• Calculated formula: C14 H13 N O4 S
• SMILES: S(=O)(=O)(c1c(cccc1C)C)c1ccc(N(=O)=O)cc1
• Title of publication: Three Diphenyl Sulfones
• Authors of publication: Jeyakanthan, Jeyaraman; Velmurugan, D.; Panneerselvam, K.; Soriano-Garcia, Manuel; Perumal, S.; Chandrasekaran, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 630 - 633
• a: 11.598 ± 0.001 Å
• b: 10.959 ± 0.001 Å
• c: 12.148 ± 0.001 Å
• α: 90 ± 0.01°
• β: 117.41 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 1370.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0399
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.113
• Weighted residual factors for significantly intense reflections: 0.1079
• Goodness-of-fit parameter for all reflections: 0.613
• Goodness-of-fit parameter for significantly intense reflections: 0.611
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No