Information card for entry 1577411

Structure parameters

• Formula: C19 H11 F3 N2 O2
• Calculated formula: C19 H11 F3 N2 O2
• 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: 14.7181 ± 0.0002 Å
• b: 7.14966 ± 0.00009 Å
• c: 15.2683 ± 0.0002 Å
• α: 90°
• β: 108.691 ± 0.0014°
• γ: 90°
• Cell volume: 1521.94 ± 0.04 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No