Information card for entry 7210462

Structure parameters

• Common name: NopF
• Formula: C12 H8.96 Cl0.04 F N2 O
• Calculated formula: C12 H8.958 Cl0.042 F N2 O
• Title of publication: Structures and conformational analysis of a 3 x 3 isomer grid of nine N-(fluorophenyl)pyridinecarboxamides
• Authors of publication: Mocilac, Pavle; Lough, Alan J.; Gallagher, John F.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1899
• a: 8.0622 ± 0.0009 Å
• b: 6.0665 ± 0.0004 Å
• c: 20.392 ± 0.002 Å
• α: 90°
• β: 95.296 ± 0.004°
• γ: 90°
• Cell volume: 993.1 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.142
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No