Information card for entry 1577403

Structure parameters

• Formula: C13 H7 Br F3 N O
• Calculated formula: C13 H7 Br F3 N O
• Title of publication: Trifluoromethylation of pyridines through skeletal rearrangement
• Authors of publication: Wang, Haiwen; Bhaduri, Nilanjan; Greaney, Michael F.
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 9.7276 ± 0.0003 Å
• b: 7.63087 ± 0.00019 Å
• c: 16.6784 ± 0.0005 Å
• α: 90°
• β: 105.133 ± 0.003°
• γ: 90°
• Cell volume: 1195.11 ± 0.06 ų
• Cell temperature: 99.97 ± 0.1 K
• Ambient diffraction temperature: 99.97 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1198
• 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