Information card for entry 4033668

Structure parameters

• Formula: C18 H12 F3 N
• Calculated formula: C18 H12 F3 N
• SMILES: n1c(cc(cc1c1ccccc1)C(F)(F)F)c1ccccc1
• Title of publication: Perfluorocarboxylic Anhydrides Triggered Cyclization: A Simple Access to 4-Perfluoroalkylpyridines.
• Authors of publication: Wang, Zeng; You, Chenhui; Wang, Changfang; Weng, Zhiqiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 10.242 ± 0.006 Å
• b: 17.151 ± 0.01 Å
• c: 8.623 ± 0.005 Å
• α: 90°
• β: 104.422 ± 0.008°
• γ: 90°
• Cell volume: 1467 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.0776
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No