Information card for entry 1577407

Structure parameters

• Formula: C14 H10 Cl F2 N O2
• Calculated formula: C14 H10 Cl F2 N 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: 10.69639 ± 0.00017 Å
• b: 11.34198 ± 0.00017 Å
• c: 21.1345 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2564 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No