Information card for entry 1520479

Structure parameters

• Formula: C13 H0 F3 N
• Calculated formula: C13 H8 F3 N
• SMILES: Fc1c(cc(F)cc1)/C=N/c1ccc(F)cc1
• Title of publication: (E)-4-fluoro-N-(2,5-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: 1422
• a: 12.8476 ± 0.0008 Å
• b: 3.7474 ± 0.0002 Å
• c: 21.5262 ± 0.0014 Å
• α: 90°
• β: 97.291 ± 0.003°
• γ: 90°
• Cell volume: 1028 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No