Information card for entry 2215161

Structure parameters

• Chemical name: 2,5-Dibenzoylterephthalic acid dihydrate
• Formula: C22 H18 O8
• Calculated formula: C22 H18 O8
• SMILES: OC(=O)c1cc(c(cc1C(=O)c1ccccc1)C(=O)O)C(=O)c1ccccc1.O.O
• Title of publication: 2,5-Dibenzoylterephthalic acid dihydrate
• Authors of publication: Shan Liu; Wei Han; Qin Zhang; Hong-Jun Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3874 - o3874
• a: 5.722 ± 0.0011 Å
• b: 8.063 ± 0.0016 Å
• c: 10.963 ± 0.002 Å
• α: 102.74 ± 0.03°
• β: 101.59 ± 0.03°
• γ: 97.49 ± 0.03°
• Cell volume: 475.14 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes