Information card for entry 7225606

Structure parameters

• Chemical name: (35_F2 or 10-021)
• Formula: C13 H9 F2 N O
• Calculated formula: C13 H9 F2 N O
• 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: 5.1095 ± 0.0001 Å
• b: 9.4583 ± 0.0004 Å
• c: 22.2306 ± 0.0008 Å
• α: 90°
• β: 96.284 ± 0.003°
• γ: 90°
• Cell volume: 1067.89 ± 0.06 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 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No