Information card for entry 2001240

Structure parameters

• Formula: C33 H28 O8
• Calculated formula: C33 H28 O8
• SMILES: O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
• Title of publication: Structure of pentaerythritol tetrabenzoate
• Authors of publication: Bormann, L. M.; Baughman, R. G.; Mumba, P.; Meloan, C. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 1982 - 1985
• a: 12.498 ± 0.004 Å
• b: 18.723 ± 0.005 Å
• c: 12.68 ± 0.003 Å
• α: 90°
• β: 100.87 ± 0.02°
• γ: 90°
• Cell volume: 2913.9 ± 1.4 ų
• Cell temperature: 288 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.033
• Goodness-of-fit parameter for significantly intense reflections: 2.48
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No