Information card for entry 4509207

Structure parameters

• Formula: C15 H12 N4 O4
• Calculated formula: C15 H12 N4 O4
• SMILES: O=C([O-])C1NC(=O)NC(=O)C=1.[nH+]1ccc(cc1)c1ccncc1
• Title of publication: Classical and Weak Hydrogen Bonding Interactions between 4,4′-Bipyridine and Organic Acids: From Co-Crystal to Organic Complex
• Authors of publication: Nichol, Gary S.; Clegg, William
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 1844
• a: 7.867 ± 0.0013 Å
• b: 8.4719 ± 0.0014 Å
• c: 10.8666 ± 0.0018 Å
• α: 104.149 ± 0.002°
• β: 93.293 ± 0.002°
• γ: 105.36 ± 0.002°
• Cell volume: 671.38 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No