Information card for entry 8106071

Structure parameters

• Formula: C12 H8 Cl F3 N2 O
• Calculated formula: C12 H8 Cl F3 N2 O
• SMILES: Clc1nc(nc(c1)c1ccc(OC(F)(F)F)cc1)C
• Title of publication: Crystal structure of 4-chloro-2-methyl-6-(4-(trifluoromethoxy)phenyl)pyrimidine, C12H8ClF3N2O
• Authors of publication: Bertrand, Jean-Luc; Salas, Cristian O.; Brito, Iván
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 1
• Pages of publication: 127 - 128
• a: 23.28 ± 0.006 Å
• b: 23.28 ± 0.006 Å
• c: 4.7191 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2557.6 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.33 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.1204
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No