Information card for entry 2017204

Structure parameters

• Common name: 35m
• Chemical name: 3,5-difluoro-<i>N</i>-(3-pyridyl)benzamide
• Formula: C12 H8 F2 N2 O
• Calculated formula: C12 H8 F2 N2 O
• SMILES: Fc1cc(C(=O)Nc2cnccc2)cc(F)c1
• Title of publication: A structural systematic study of four isomers of difluoro-<i>N</i>-(3-pyridyl)benzamide
• Authors of publication: McMahon, Joyce; Gallagher, John F.; Anderson, Frankie P.; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o345 - o351
• a: 8.3784 ± 0.0005 Å
• b: 12.6278 ± 0.0008 Å
• c: 9.9118 ± 0.0005 Å
• α: 90°
• β: 101.152 ± 0.003°
• γ: 90°
• Cell volume: 1028.87 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes