Information card for entry 7224473

Structure parameters

• Formula: C8 H8 Br2 O2 S
• Calculated formula: C8 H8 Br2 O2 S
• SMILES: C(S(=O)(=O)c1ccc(cc1)C)(Br)Br
• Title of publication: A Radical Coupling Reaction of DMSO with Sodium Arylsulfinates in Air: Mild Utilization of DMSO as C1 Resource for the synthesis of arylsulfonyl dibromomethane
• Authors of publication: shi, jie; Tang, Xiao-Dong; Wu, Yan-Cheng; Fang, Jiefang; cao, liang; Chen, Xiao-Yun; wang, zhaoyang
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.048 ± 0.004 Å
• b: 7.321 ± 0.004 Å
• c: 18.167 ± 0.009 Å
• α: 90°
• β: 92.64 ± 0.01°
• γ: 90°
• Cell volume: 1069.3 ± 1 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: 0.1499
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.2148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No