Information card for entry 2232442

Structure parameters

• Chemical name: Benzene-1,3-dicarboxylic acid111,2-bis(4-pyridyl)ethene (1/1)
• Formula: C20 H16 N2 O4
• Calculated formula: C20 H16 N2 O4
• SMILES: n1ccc(cc1)/C=C/c1ccncc1.OC(=O)c1cccc(c1)C(=O)O
• Title of publication: Benzene-1,3-dicarboxylic acid‒1,2-bis(4-pyridyl)ethene (1/1)
• Authors of publication: Liu, Dong; Li, Ni-Ya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3039
• a: 6.8331 ± 0.0014 Å
• b: 6.8804 ± 0.0014 Å
• c: 18.618 ± 0.004 Å
• α: 99.47 ± 0.03°
• β: 93.87 ± 0.03°
• γ: 102.69 ± 0.03°
• Cell volume: 837.4 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0821
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes