Information card for entry 1520478

Structure parameters

• Formula: C13 H0 F4 N
• Calculated formula: C13 H7 F4 N
• SMILES: c1cc(/C=N/c2ccc(cc2)F)c(c(c1F)F)F
• Title of publication: (E)-4-fluoro-N-(2,3,4-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: 1421
• a: 6.5581 ± 0.0002 Å
• b: 22.185 ± 0.0006 Å
• c: 7.3736 ± 0.0003 Å
• α: 90°
• β: 101.043 ± 0.002°
• γ: 90°
• Cell volume: 1052.93 ± 0.06 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: 0.0435
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No