Information card for entry 2017202

Structure parameters

• Common name: 25m
• Chemical name: 2,5-difluoro-<i>N</i>-(3-pyridyl)benzamide
• Formula: C12 H8 F2 N2 O
• Calculated formula: C12 H8 F2 N2 O
• SMILES: Fc1c(C(=O)Nc2cnccc2)cc(F)cc1
• 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: 8.0371 ± 0.0007 Å
• b: 5.1425 ± 0.0004 Å
• c: 23.994 ± 0.002 Å
• α: 90°
• β: 94.32 ± 0.004°
• γ: 90°
• Cell volume: 988.87 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0987
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes