Information card for entry 7219808

Structure parameters

• Formula: C13 H7 F4 N
• Calculated formula: C13 H7 F4 N
• SMILES: Fc1cc(F)c(/N=C/c2c(F)ccc(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: 7.3598 ± 0.001 Å
• b: 12.5972 ± 0.0014 Å
• c: 12.669 ± 0.0016 Å
• α: 70.079 ± 0.007°
• β: 75.851 ± 0.008°
• γ: 78.418 ± 0.007°
• Cell volume: 1061.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0763
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No