Information card for entry 7210455

Structure parameters

• Common name: NmoF
• Formula: C12 H9 F N2 O
• Calculated formula: C12 H9 F N2 O
• SMILES: Fc1c(NC(=O)c2cnccc2)cccc1
• 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: 4.0813 ± 0.0002 Å
• b: 10.7319 ± 0.0007 Å
• c: 22.59 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 989.44 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No