Information card for entry 4107584

Structure parameters

• Formula: C14 H12 O2 S2
• Calculated formula: C14 H12 O2 S2
• SMILES: O=S1c2ccccc2CS(=O)Cc2ccccc12
• Title of publication: Role of Sulfide Radical Cations in Electron Transfer Promoted Molecular Oxygenations at Sulfur
• Authors of publication: Edward L. Clennan; Chen Liao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 4057 - 4068
• a: 7.6974 ± 0.0011 Å
• b: 8.6969 ± 0.0008 Å
• c: 10.5278 ± 0.0011 Å
• α: 101.214 ± 0.01°
• β: 96.25 ± 0.013°
• γ: 113.316 ± 0.012°
• Cell volume: 621.2 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No