Information card for entry 2211854

Structure parameters

• Chemical name: 2,5-Bis(2,4-diethylbenzoyl)terephthalic acid pyridine disolvate
• Formula: C40 H40 N2 O6
• Calculated formula: C40 H40 N2 O6
• SMILES: c1cccnc1.c1cccnc1.CCc1ccc(c(c1)CC)C(=O)c1cc(C(=O)O)c(cc1C(=O)O)C(=O)c1ccc(cc1CC)CC
• Title of publication: 2,5-Bis(2,4-diethylbenzoyl)terephthalic acid pyridine disolvate
• Authors of publication: Shui-Ping Deng; Guang-Liang Song; Shan Liu; Hong-Jun Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o268 - o270
• a: 9.726 ± 0.0019 Å
• b: 10.071 ± 0.002 Å
• c: 18.285 ± 0.004 Å
• α: 90°
• β: 91.15 ± 0.03°
• γ: 90°
• Cell volume: 1790.7 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1733
• Residual factor for significantly intense reflections: 0.0985
• Weighted residual factors for significantly intense reflections: 0.1955
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes