Information card for entry 1520476

Structure parameters

• Formula: C13 H0 F3 N
• Calculated formula: C13 H7 F4 N
• SMILES: Fc1c(F)c(F)ccc1/N=C/c1ccc(F)cc1
• Title of publication: (E)-2,3,4-trifluoro-N-(4-fluorobenzylidene)aniline
• Authors of publication: Threlfall, T.; Tizzard, G.; Ling, S.; Coles, S.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2010
• Pages of publication: 1428
• a: 6.5932 ± 0.0003 Å
• b: 7.409 ± 0.0005 Å
• c: 21.4824 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1049.39 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.685
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No