Information card for entry 2016756

Structure parameters

• Chemical name: 2,5-difluoro(4-pyridyl)benzamide
• Formula: C12 H8 F2 N2 O
• Calculated formula: C12 H8 F2 N2 O
• SMILES: Fc1c(C(=O)Nc2ccncc2)cc(F)cc1
• Title of publication: A structural systematic study of three isomers of difluoro-<i>N</i>-(4-pyridyl)benzamide
• Authors of publication: McMahon, Joyce; Anderson, Frankie P.; Gallagher, John F.; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o493 - o497
• a: 6.2088 ± 0.0004 Å
• b: 11.0182 ± 0.0005 Å
• c: 14.8139 ± 0.0009 Å
• α: 90°
• β: 93.018 ± 0.003°
• γ: 90°
• Cell volume: 1012.01 ± 0.1 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: 0.0763
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes