Information card for entry 7250708

Structure parameters

• Formula: C21 H18 O S2
• Calculated formula: C21 H18 O S2
• Title of publication: Electrochemical ring-opening oxidation of aryl thianthrenium salts
• Authors of publication: Yuan, Yong; Bai, Chunyan; Tao, Yuyan; Zhang, Ya-Nan; Bao, Xiazhen; Ji, Dongsheng; Wang, Liwei; Qi, Xiaotian; Huo, Congde
• Journal of publication: Green Chemistry
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 32
• Pages of publication: 9777 - 9786
• a: 11.7103 ± 0.0002 Å
• b: 9.7878 ± 0.0002 Å
• c: 15.3735 ± 0.0004 Å
• α: 90°
• β: 95.455 ± 0.002°
• γ: 90°
• Cell volume: 1754.1 ± 0.07 ų
• Cell temperature: 301.2 ± 0.1 K
• Ambient diffraction temperature: 301.2 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No