Information card for entry 1520477

Structure parameters

• Formula: C13 H0 F5 N
• Calculated formula: C13 H6 F5 N
• SMILES: Fc1cc(/N=C/c2cc(F)c(F)c(F)c2)cc(F)c1
• Title of publication: (E)-3,5-difluoro-N-(3,4,5-trifluorobenzylidene)aniline
• Authors of publication: Tizzard, G.; Ling, S.; Threlfall, T.; Coles, S.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2010
• Pages of publication: 1420
• a: 7.1359 ± 0.0012 Å
• b: 15.247 ± 0.002 Å
• c: 20.576 ± 0.003 Å
• α: 87.348 ± 0.007°
• β: 90°
• γ: 90°
• Cell volume: 2236.3 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2679
• Residual factor for significantly intense reflections: 0.1037
• Weighted residual factors for significantly intense reflections: 0.2289
• Weighted residual factors for all reflections included in the refinement: 0.3234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No