Information card for entry 7116296

Structure parameters

• Formula: C14 H13 Br O2 S2
• Calculated formula: C14 H13 Br O2 S2
• SMILES: Brc1ccc(CSS(=O)(=O)c2ccc(cc2)C)cc1
• 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: 10.1609 ± 0.0011 Å
• b: 14.3305 ± 0.0015 Å
• c: 10.5313 ± 0.0011 Å
• α: 90°
• β: 94.541 ± 0.004°
• γ: 90°
• Cell volume: 1528.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No