Information card for entry 1577409

Structure parameters

• Formula: C13 H7 Cl F3 N O
• Calculated formula: C13 H7 Cl 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: 9.6528 ± 0.0004 Å
• b: 7.5835 ± 0.0003 Å
• c: 16.5958 ± 0.0006 Å
• α: 90°
• β: 105.477 ± 0.004°
• γ: 90°
• Cell volume: 1170.79 ± 0.08 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 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: 0.0504
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No