Information card for entry 7219788

Structure parameters

• Formula: C13 H7 F4 N
• Calculated formula: C13 H7 F4 N
• SMILES: Fc1cc(F)c(/N=C/c2ccc(F)c(F)c2)cc1
• 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: 13.5286 ± 0.0009 Å
• b: 3.7803 ± 0.0003 Å
• c: 21.0471 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1076.39 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No