Information card for entry 2206917

Structure parameters

• Formula: C21 H20 N2 O4
• Calculated formula: C21 H20 N2 O4
• SMILES: C(Cc1ccncc1)Cc1ccncc1.OC(=O)c1ccc(cc1)C(=O)O
• Title of publication: Terephthalic acid‒1,3-di-4-pyridylpropane (1/1)
• Authors of publication: Dai, Yu-Mei; Shen, Hui-Ying; Huang, Jin-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3410 - o3411
• a: 23.27 ± 0.002 Å
• b: 4.7 ± 0.0002 Å
• c: 18.96 ± 0.0019 Å
• α: 90°
• β: 119.44 ± 0.003°
• γ: 90°
• Cell volume: 1805.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes