Information card for entry 2214255

Structure parameters

• Chemical name: 4,6-Dibenzoylisophthalic acid pyridine disolvate
• Formula: C32 H24 N2 O6
• Calculated formula: C32 H24 N2 O6
• SMILES: O=C(O)c1c(C(=O)c2ccccc2)cc(c(c1)C(=O)O)C(=O)c1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: 4,6-Dibenzoylisophthalic acid pyridine disolvate
• Authors of publication: Shan Liu; Peng Jiang; Shui-Ping Deng; Hong-Jun Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3110 - o3110
• a: 10.257 ± 0.002 Å
• b: 11.228 ± 0.002 Å
• c: 12.109 ± 0.002 Å
• α: 101.37 ± 0.03°
• β: 97.17 ± 0.03°
• γ: 90.32 ± 0.03°
• Cell volume: 1355.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1117
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes