Information card for entry 7219811

Structure parameters

• Formula: C13 H7 F4 N
• Calculated formula: C13 H7 F4 N
• SMILES: C(=N\c1cc(cc(c1)F)F)/c1c(ccc(c1)F)F
• 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: 3.7226 ± 0.0006 Å
• b: 13.105 ± 0.002 Å
• c: 21.768 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1061.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No