Information card for entry 7219805

Structure parameters

• Chemical name: 3,4-difluoro-N-(2,4-difluorobenzylidene)aniline
• Formula: C13 H7 F4 N
• Calculated formula: C13 H7 F4 N
• Title of publication: A comprehensive understanding of the synthons involving C‒H⋯F‒C hydrogen bond(s) from structural and computational analyses
• Authors of publication: Kaur, Gurpreet; Choudhury, Angshuman Roy
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 2949
• a: 3.7169 ± 0.0006 Å
• b: 11.5058 ± 0.0019 Å
• c: 12.53 ± 0.002 Å
• α: 97.022 ± 0.011°
• β: 93.644 ± 0.011°
• γ: 91.313 ± 0.012°
• Cell volume: 530.51 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0671
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No