Information card for entry 2105074

Structure parameters

• Common name: Fpp
• Chemical name: 4-Fluoro-N-(pyridin-4-yl)benzamide
• Formula: C12 H9 F N2 O
• Calculated formula: C12 H9 F N2 O
• SMILES: Fc1ccc(C(=O)Nc2ccncc2)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: 5.6777 ± 0.0001 Å
• b: 11.4769 ± 0.0002 Å
• c: 15.5289 ± 0.0003 Å
• α: 90°
• β: 95.974 ± 0.002°
• γ: 90°
• Cell volume: 1006.4 ± 0.03 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes