Information card for entry 2243906

Structure parameters

• Chemical name: 3-Fluoro-<i>N</i>-(3-fluoropyridine-2-carbonyl)pyridine-2-carboxamide
• Formula: C12 H7 F2 N3 O2
• Calculated formula: C12 H7 F2 N3 O2
• SMILES: c1(c(F)cccn1)C(=O)NC(=O)c1c(cccn1)F
• Title of publication: Crystal structures of three <i>N</i>-(pyridine-2-carbonyl)pyridine-2-carboxamides as potential ligands for supramolecular chemistry
• Authors of publication: Xu, Xiaowen; Hoogenboom, Richard; Van Hecke, Kristof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 9
• a: 6.7062 ± 0.0003 Å
• b: 14.119 ± 0.0005 Å
• c: 11.2074 ± 0.0005 Å
• α: 90°
• β: 97.14 ± 0.004°
• γ: 90°
• Cell volume: 1052.94 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No