Information card for entry 7225599

Structure parameters

• Chemical name: (F2_25 or 11-034)
• Formula: C13 H9 F2 N O
• Calculated formula: C13 H9 F2 N O
• SMILES: Fc1c(NC(=O)c2ccccc2)cc(F)cc1
• 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: 24.4897 ± 0.0016 Å
• b: 5.0316 ± 0.0003 Å
• c: 8.6187 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1062.02 ± 0.12 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No