Information card for entry 1520482

Structure parameters

• Formula: C13 H0 F5 N
• Calculated formula: C13 H6 F5 N
• SMILES: Fc1c(F)cccc1/C=N/c1c(F)cc(F)cc1F
• Title of publication: (E)-2,4,6-trifluoro-N-(2,3-difluorobenzylidene)aniline
• Authors of publication: Tizzard, G.; Threlfall, T.; Ling, S.; Coles, S.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2010
• Pages of publication: 1427
• a: 3.6878 ± 0.0003 Å
• b: 48.796 ± 0.004 Å
• c: 12.4014 ± 0.0012 Å
• α: 90°
• β: 98.55°
• γ: 90°
• Cell volume: 2206.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1712
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No