Information card for entry 1505139

Structure parameters

• Formula: C22 H22 O6
• Calculated formula: C22 H22 O6
• SMILES: COc1ccc(cc1)COC(=O)/C=C/C=C/C(=O)OCc1ccc(cc1)OC
• Title of publication: Reaction Mechanism Based on X-ray Crystal Structure Analysis during the Solid-State Polymerization of Muconic Esters
• Authors of publication: Furukawa, Daisuke; Matsumoto, Akikazu
• Journal of publication: Macromolecules
• Year of publication: 2007
• Journal volume: 40
• Journal issue: 17
• Pages of publication: 6048
• a: 35.233 ± 0.012 Å
• b: 5.694 ± 0.0019 Å
• c: 9.603 ± 0.003 Å
• α: 90°
• β: 99.248 ± 0.017°
• γ: 90°
• Cell volume: 1901.5 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No