Information card for entry 2225351

Structure parameters

• Chemical name: Bis(phenylsulfinyl)methane
• Formula: C13 H12 O2 S2
• Calculated formula: C13 H12 O2 S2
• SMILES: S(=O)(CS(=O)c1ccccc1)c1ccccc1
• Title of publication: Bis(phenylsulfinyl)methane
• Authors of publication: Wardell, Solange M. S. V.; de Lima, Geraldo M.; Wardell, James L.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o653 - o654
• a: 8.4368 ± 0.0004 Å
• b: 17.1966 ± 0.0007 Å
• c: 17.1387 ± 0.0006 Å
• α: 90°
• β: 95.251 ± 0.003°
• γ: 90°
• Cell volume: 2476.12 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes