Information card for entry 1577348

Structure parameters

• Formula: C29 H12 B Br F20 O
• Calculated formula: C29 H12 B Br F20 O
• Title of publication: Conversion of trifluoromethyls into esters along with polyether upcycling <i>via</i> cation-transfer-catalyzed C-O/C-F metathesis.
• Authors of publication: Li, Zhuojun; Shi, Xiangqian; Zhang, Dongke; Wu, Qian
• Journal of publication: Chemical science
• Year of publication: 2026
• Journal volume: 17
• Journal issue: 20
• Pages of publication: 9952 - 9959
• a: 14.5795 ± 0.0001 Å
• b: 11.3766 ± 0.0001 Å
• c: 17.9416 ± 0.0001 Å
• α: 90°
• β: 90.463 ± 0.001°
• γ: 90°
• Cell volume: 2975.79 ± 0.04 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 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: 0.0694
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.2108
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No