Information card for entry 7130940

Structure parameters

• Formula: C200 H293.03 B2 F8 N22 O45
• Calculated formula: C200 H293.036 B2 F8 N22 O45
• Title of publication: A host–guest interaction activated Bobbitt oxidant for highly efficient oxidation of alcohols
• Authors of publication: Wu, Jinyang; Luo, Youran; Chen, Lingxuan; Sun, Xuan; Chen, Xinnan; Qin, Song; Feng, Wen; Li, Xiaowei; Yuan, Lihua
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 23.867 ± 0.0003 Å
• b: 20.5849 ± 0.0003 Å
• c: 23.4795 ± 0.0003 Å
• α: 90°
• β: 117.284 ± 0.002°
• γ: 90°
• Cell volume: 10252.1 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.139
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.2433
• Weighted residual factors for all reflections included in the refinement: 0.2627
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No