Information card for entry 7210461

Structure parameters

• Common name: NmmF
• Formula: C12 H9 F N2 O
• Calculated formula: C12 H9 F N2 O
• SMILES: Fc1cc(NC(=O)c2cnccc2)ccc1
• 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: 8.8514 ± 0.0006 Å
• b: 12.1628 ± 0.001 Å
• c: 9.6489 ± 0.0005 Å
• α: 90°
• β: 105.823 ± 0.004°
• γ: 90°
• Cell volume: 999.42 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No