Information card for entry 1520481

Structure parameters

• Formula: C13 H0 F3 N
• Calculated formula: C13 H8 F3 N
• SMILES: Fc1ccc(/N=C/c2ccc(F)cc2)c(F)c1
• Title of publication: (E)-2,4-difluoro-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: 2010
• Pages of publication: 1426
• a: 6.3923 ± 0.0012 Å
• b: 7.4769 ± 0.001 Å
• c: 21.635 ± 0.004 Å
• α: 90°
• β: 90.03 ± 0.007°
• γ: 90°
• Cell volume: 1034 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.2783
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.2229
• Weighted residual factors for all reflections included in the refinement: 0.3505
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No