Information card for entry 7158209

Structure parameters

• Formula: C15 H11 F2 N O S2
• Calculated formula: C15 H11 F2 N O S2
• Title of publication: Metal-free, oxidative decarboxylation of aryldifluoroacetic acid with the formation of the ArS-CF₂ bond.
• Authors of publication: Zhang, Yifang; Wang, Qian; Peng, Yi; Gong, Haiying; Chen, Hua; Deng, Hongmei; Hao, Jian; Wan, Wen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 32
• Pages of publication: 7024 - 7030
• a: 5.8983 ± 0.0001 Å
• b: 15.4491 ± 0.0002 Å
• c: 15.8136 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1440.99 ± 0.04 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No