Information card for entry 2210736

Structure parameters

• Chemical name: 4,6-Dibenzoylisophthalic acid N,N-dimethylformamide disolvate
• Formula: C28 H28 N2 O8
• Calculated formula: C28 H28 N2 O8
• SMILES: O=C(c1ccccc1)c1c(C(=O)O)cc(c(c1)C(=O)c1ccccc1)C(=O)O.O=CN(C)C.O=CN(C)C
• Title of publication: 4,6-Dibenzoylisophthalic acid <i>N</i>,<i>N</i>-dimethylformamide disolvate
• Authors of publication: Shan Liu; Zhan-Mei Cao; Dan-Dan Wang; Hong-Jun Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4231 - o4232
• a: 9.998 ± 0.002 Å
• b: 10.94 ± 0.002 Å
• c: 12.577 ± 0.003 Å
• α: 98.06 ± 0.03°
• β: 97.67 ± 0.03°
• γ: 90.72 ± 0.03°
• Cell volume: 1349.2 ± 0.5 ų
• Cell temperature: 298 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: 0.1224
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes