Information card for entry 2007226

Structure parameters

• Chemical name: Crystal structures of three diphenylsulphones
• Formula: C13 H12 O2 S
• Calculated formula: C13 H12 O2 S
• SMILES: S(=O)(=O)(c1c(cccc1)C)c1ccccc1
• 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: 12.36 ± 0.005 Å
• b: 8.246 ± 0.004 Å
• c: 11.615 ± 0.007 Å
• α: 90°
• β: 103.74 ± 0.03°
• γ: 90°
• Cell volume: 1149.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections: 0.1623
• Weighted residual factors for significantly intense reflections: 0.1602
• Goodness-of-fit parameter for all reflections: 1.186
• Goodness-of-fit parameter for significantly intense reflections: 1.204
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No