Information card for entry 1520458

Structure parameters

• Common name: (E)-N-(2,4-difluorobenzylidene)-2,3,6-trifluoroaniline
• Chemical name: (E)-N-(2,4-difluorobenzylidene)-2,3,6-trifluoroaniline
• Formula: C13 H6 F5 N
• Calculated formula: C13 H6 F5 N
• SMILES: Fc1ccc(/C=N/c2cc(F)cc(F)c2F)c(F)c1
• Title of publication: C13H6F5N
• Authors of publication: Adler, Philip D. F.; Threlfall, Terence L.; Tizzard, Graham J.; Coles, Simon J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2010
• Pages of publication: 1313
• a: 26.11 ± 0.002 Å
• b: 7.3243 ± 0.0005 Å
• c: 36.66 ± 0.003 Å
• α: 90°
• β: 110.593 ± 0.005°
• γ: 90°
• Cell volume: 6562.8 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2764
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No