Information card for entry 7117637

Structure parameters

• Formula: C21 H19 F3 N2
• Calculated formula: C21 H19 F3 N2
• SMILES: FC(F)(F)c1nc(c2ccccc2)cnc1c1ccc(cc1)C(C)(C)C
• Title of publication: The copper-catalyzed synthesis of beta-trifluoromethylated acrylonitriles and trifluoromethyl-substituted 2H-azirines
• Authors of publication: Yu-Tao He; Qiang Wang; Jiahui Zhao; Xue-Yuan Liu; Peng-Fei Xu; Yong-Min Liang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13209
• a: 9.987 ± 0.003 Å
• b: 10.061 ± 0.003 Å
• c: 10.168 ± 0.0016 Å
• α: 71.21 ± 0.02°
• β: 75.39 ± 0.02°
• γ: 79.84 ± 0.02°
• Cell volume: 930.9 ± 0.4 ų
• Cell temperature: 295.42 ± 0.1 K
• Ambient diffraction temperature: 295.42 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1818
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.2253
• Weighted residual factors for all reflections included in the refinement: 0.3307
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No