Information card for entry 2016648

Structure parameters

• Chemical name: 2-fluoro-<i>N</i>'-(4-pyridyl)benzamide
• Formula: C12 H9 F N2 O
• Calculated formula: C12 H9 F N2 O
• SMILES: Fc1c(C(=O)Nc2ccncc2)cccc1
• Title of publication: Assembling an isomer grid: the isomorphous 4-, 3- and 2-fluoro-<i>N</i>'-(4-pyridyl)benzamides
• Authors of publication: Donnelly, Katie; Gallagher, John F.; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o335 - o340
• a: 5.9832 ± 0.0003 Å
• b: 11.1508 ± 0.0005 Å
• c: 14.8921 ± 0.0007 Å
• α: 90°
• β: 94.986 ± 0.003°
• γ: 90°
• Cell volume: 989.8 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes