Information card for entry 7225603

Structure parameters

• Chemical name: (F2_34 or 11-036)
• Formula: C13 H9 F2 N O
• Calculated formula: C13 H9 F2 N O
• SMILES: Fc1cc(NC(=O)c2ccccc2)ccc1F
• 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: 5.4841 ± 0.0003 Å
• b: 7.8068 ± 0.0006 Å
• c: 12.6875 ± 0.0005 Å
• α: 106.756 ± 0.005°
• β: 98.878 ± 0.004°
• γ: 90.151 ± 0.005°
• Cell volume: 513.26 ± 0.05 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No