Information card for entry 7116297

Structure parameters

• Formula: C14 H14 O2 S2
• Calculated formula: C14 H14 O2 S2
• SMILES: S(=O)(=O)(Sc1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Transition-metal-free persulfuration to construct unsymmetrical disulfides and mechanistic study of the sulfur redox process.
• Authors of publication: Xiao, Xiao; Feng, Minghao; Jiang, Xuefeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 20
• Pages of publication: 4208 - 4211
• a: 15.245 ± 0.004 Å
• b: 6.6576 ± 0.0017 Å
• c: 15.228 ± 0.004 Å
• α: 90°
• β: 118.268 ± 0.007°
• γ: 90°
• Cell volume: 1361.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0825
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No