Information card for entry 7225598

Structure parameters

• Chemical name: (24-F2 or 10-016)
• Formula: C13 H9 F2 N O
• Calculated formula: C13 H9 F2 N O
• SMILES: Fc1c(C(=O)Nc2ccccc2)ccc(F)c1
• Title of publication: Short C‒H⋯F interactions involving the 2,5-difluorobenzene group: understanding the role of fluorine in aggregation and complex C‒F/C‒H disorder in a 2 ×6 isomer grid
• Authors of publication: Mocilac, P.; Osman, I. A.; Gallagher, J. F.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 30
• Pages of publication: 5764
• a: 5.425 ± 0.0002 Å
• b: 7.7256 ± 0.0003 Å
• c: 25.4216 ± 0.0008 Å
• α: 90°
• β: 92.708 ± 0.003°
• γ: 90°
• Cell volume: 1064.26 ± 0.07 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• 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: 0.131
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No