Information card for entry 4504008

Structure parameters

• Formula: C22 H18 O8
• Calculated formula: C22 H18 O8
• SMILES: C(c1cc2c(cc1)OCO2)OC(=O)/C=C/C=C/C(=O)OCc1cc2c(cc1)OCO2
• Title of publication: Change in Crystal Structure and Polymerization Reactivity for the Solid-State Polymerization of Muconic Esters
• Authors of publication: Matsumoto, Akikazu; Furukawa, Daisuke; Mori, Yutaka; Tanaka, Toshihiro; Oka, Kunio
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 1078
• a: 11.54 ± 0.002 Å
• b: 4.4318 ± 0.0007 Å
• c: 18.858 ± 0.004 Å
• α: 90°
• β: 102.397 ± 0.007°
• γ: 90°
• Cell volume: 942 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No