Information card for entry 2230621

Structure parameters

• Chemical name: Diethyl 4,4'-(ethane-1,2-diyldioxy)dibenzoate
• Formula: C20 H22 O6
• Calculated formula: C20 H22 O6
• SMILES: CCOC(=O)c1ccc(cc1)OCCOc1ccc(cc1)C(=O)OCC
• Title of publication: Diethyl 4,4'-(ethane-1,2-diyldioxy)dibenzoate
• Authors of publication: Ma, Zhen; Yang, Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1623
• a: 4.8504 ± 0.001 Å
• b: 15.847 ± 0.003 Å
• c: 12.0159 ± 0.0019 Å
• α: 90°
• β: 104.25 ± 0.008°
• γ: 90°
• Cell volume: 895.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0448
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes