Information card for entry 2213607

Structure parameters

• Chemical name: Diethyl 4,4'-(butane-1,4-diyldioxy)dibenzoate
• Formula: C22 H26 O6
• Calculated formula: C22 H26 O6
• SMILES: CCOC(=O)c1ccc(cc1)OCCCCOc1ccc(cc1)C(=O)OCC
• Title of publication: Diethyl 4,4'-(butane-1,4-diyldioxy)dibenzoate
• Authors of publication: Li-Mei Hou; Yu-He Kan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2157 - o2158
• a: 12.8522 ± 0.0007 Å
• b: 8.3689 ± 0.0005 Å
• c: 19.6835 ± 0.0011 Å
• α: 90°
• β: 106.676 ± 0.001°
• γ: 90°
• Cell volume: 2028.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.099
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.835
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes