Information card for entry 1501791

Structure parameters

• Formula: C7 H12 O4
• Calculated formula: C7 H12 O4
• SMILES: O1C(=O)OCC(C1)(COC)C
• Title of publication: Aliphatic Polycarbonates Produced from the Coupling of Carbon Dioxide and Oxetanes and Their Depolymerization via Cyclic Carbonate Formation
• Authors of publication: Darensbourg, Donald J.; Moncada, Adriana I.; Wei, Sheng-Hsuan
• Journal of publication: Macromolecules
• Year of publication: 2011
• Journal volume: 44
• Journal issue: 8
• Pages of publication: 2568
• a: 6.446 ± 0.002 Å
• b: 5.578 ± 0.0019 Å
• c: 22.186 ± 0.007 Å
• α: 90°
• β: 101.943 ± 0.019°
• γ: 90°
• Cell volume: 780.4 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1702
• Residual factor for significantly intense reflections: 0.15
• Weighted residual factors for significantly intense reflections: 0.3127
• Weighted residual factors for all reflections included in the refinement: 0.3205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No