Information card for entry 2201675

Structure parameters

• Chemical name: (R,S)-1,2-bis(benzylsulfinyl)ethane
• Formula: C16 H18 O2 S2
• Calculated formula: C16 H18 O2 S2
• SMILES: c1ccc(CS(=O)CCS(Cc2ccccc2)=O)cc1
• Title of publication: (<i>R</i>,<i>S</i>)-1,2-Bis(benzylsulfinyl)ethane
• Authors of publication: Jian-Rong Li; Ruo-Hua Zhang; Xian-He Bu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o911 - o912
• a: 16.933 ± 0.006 Å
• b: 5.312 ± 0.002 Å
• c: 8.423 ± 0.003 Å
• α: 90°
• β: 91.209 ± 0.007°
• γ: 90°
• Cell volume: 757.5 ± 0.5 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: 0.0637
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes