Information card for entry 7210460

Structure parameters

• Common name: NmpF
• Formula: C12 H9 F N2 O
• Calculated formula: C12 H9 F N2 O
• SMILES: Fc1ccc(NC(=O)c2cnccc2)cc1
• 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: 9.7585 ± 0.0003 Å
• b: 9.7644 ± 0.0002 Å
• c: 21.17 ± 0.0006 Å
• α: 96.1397 ± 0.0017°
• β: 95.7365 ± 0.0014°
• γ: 89.9958 ± 0.0018°
• Cell volume: 1995.47 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.076
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No