Information card for entry 1519110

Structure parameters

• Formula: C13 H0 F4 N
• Calculated formula: C13 H7 F4 N
• SMILES: Fc1c(F)cc(/N=C/c2ccc(F)cc2)c(F)c1
• Title of publication: (E)-2,4,5-trifluoro-N-(4-fluorobenzylidene)aniline
• Authors of publication: Tizzard, G; Threlfall, T; Ling, S; Coles, S
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2011
• Pages of publication: 1424
• a: 6.4649 ± 0.0004 Å
• b: 7.6187 ± 0.0004 Å
• c: 21.2897 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1048.61 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0877
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 0.668
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No