Information card for entry 2243904

Structure parameters

• Chemical name: <i>N</i>-(Pyridine-2-carbonyl)pyridine-2-carboxamide
• Formula: C12 H9 N3 O2
• Calculated formula: C12 H9 N3 O2
• SMILES: O=C(NC(=O)c1ncccc1)c1ncccc1
• 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: 16.2689 ± 0.0006 Å
• b: 12.8086 ± 0.0007 Å
• c: 4.9983 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1041.55 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No