Information card for entry 2210658

Structure parameters

• Chemical name: 2,5-Dibenzoylterephthalic acid pyridine tetrasolvate
• Formula: C42 H34 N4 O6
• Calculated formula: C42 H34 N4 O6
• SMILES: c1cccnc1.c1cccnc1.c1cccnc1.c1cccnc1.O=C(c1cc(C(=O)O)c(cc1C(=O)O)C(=O)c1ccccc1)c1ccccc1
• Title of publication: 2,5-Dibenzoylterephthalic acid pyridine tetrasolvate
• Authors of publication: Shan Liu; Jing Heng; Hong-Jun Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4631 - o4633
• a: 9.99 ± 0.003 Å
• b: 8.313 ± 0.001 Å
• c: 21.437 ± 0.002 Å
• α: 90°
• β: 90.75 ± 0.03°
• γ: 90°
• Cell volume: 1780.1 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2057
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes