Information card for entry 2105077

Structure parameters

• Common name: Fpm_O
• Chemical name: 4-Fluoro-N-(pyridin-3-yl)benzamide
• Formula: C12 H9 F N2 O
• Calculated formula: C12 H9 F N2 O
• SMILES: Fc1ccc(C(=O)Nc2cnccc2)cc1
• Title of publication: Structural systematics and conformational analyses of a 3 ×3 isomer grid of fluoro-<i>N</i>-(pyridyl)benzamides: physicochemical correlations, polymorphism and isomorphous relationships
• Authors of publication: Mocilac, Pavle; Donnelly, Katie; Gallagher, John F.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: 189 - 203
• a: 13.9411 ± 0.0003 Å
• b: 5.204 ± 0.0001 Å
• c: 15.0752 ± 0.0003 Å
• α: 90°
• β: 114.812 ± 0.003°
• γ: 90°
• Cell volume: 992.74 ± 0.04 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.0463
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes