Information card for entry 2236175

Structure parameters

• Chemical name: <i>S</i>-Phenyl benzothioate
• Formula: C13 H10 O S
• Calculated formula: C13 H10 O S
• SMILES: S(C(=O)c1ccccc1)c1ccccc1
• Title of publication: <i>S</i>-Phenyl benzothioate
• Authors of publication: Belay, Yonas H.; Kinfe, Henok H.; Muller, Alfred
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2825
• a: 5.7203 ± 0.0001 Å
• b: 15.1315 ± 0.0003 Å
• c: 12.0606 ± 0.0003 Å
• α: 90°
• β: 96.867 ± 0.001°
• γ: 90°
• Cell volume: 1036.44 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0325
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes