Information card for entry 2105083

Structure parameters

• Common name: Fmo
• Chemical name: 3-Fluoro-N-(pyridin-2-yl)benzamide
• Formula: C12 H9 F N2 O
• Calculated formula: C12 H9 F N2 O
• SMILES: Fc1cc(C(=O)Nc2ncccc2)ccc1
• 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: 10.4219 ± 0.0004 Å
• b: 10.7183 ± 0.0004 Å
• c: 11.0188 ± 0.0003 Å
• α: 102.286 ± 0.003°
• β: 97.356 ± 0.003°
• γ: 117.074 ± 0.004°
• Cell volume: 1034.49 ± 0.08 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.0569
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes