Information card for entry 7219815

Structure parameters

• Formula: C13 H7 F4 N
• Calculated formula: C13 H7 F4 N
• SMILES: Fc1cc(/N=C/c2c(F)cccc2F)cc(F)c1
• 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: 7.345 ± 0.002 Å
• b: 21.755 ± 0.006 Å
• c: 13.731 ± 0.004 Å
• α: 90°
• β: 100.313 ± 0.003°
• γ: 90°
• Cell volume: 2158.6 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0575
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0878
• 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