Information card for entry 2220032

Structure parameters

• Chemical name: 4,4'-Bipyridine‒cyanoacetic acid (1/2)
• Formula: C16 H14 N4 O4
• Calculated formula: C16 H14 N4 O4
• SMILES: n1ccc(cc1)c1ccncc1.N#CCC(=O)O.N#CCC(=O)O
• Title of publication: 4,4'-Bipyridine‒cyanoacetic acid (1/2)
• Authors of publication: Song, Ge; Hao, Er-Jun; Li, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2058
• a: 4.887 ± 0.002 Å
• b: 21.383 ± 0.01 Å
• c: 7.921 ± 0.004 Å
• α: 90°
• β: 100.664 ± 0.008°
• γ: 90°
• Cell volume: 813.4 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• 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: 0.0576
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes