Information card for entry 7225595

Structure parameters

• Chemical name: (F2_23 or 11-059)
• Formula: C13 H9 F2 N O
• Calculated formula: C13 H9 F2 N O
• SMILES: Fc1c(NC(=O)c2ccccc2)cccc1F
• 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: 4.9955 ± 0.0001 Å
• b: 17.1031 ± 0.0004 Å
• c: 13.0176 ± 0.0003 Å
• α: 90°
• β: 100.38 ± 0.002°
• γ: 90°
• Cell volume: 1094 ± 0.04 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No