Information card for entry 1508271

Structure parameters

• Formula: C7 H10 O3
• Calculated formula: C7 H10 O3
• SMILES: C1(=O)O[C@@H]2CCCC[C@H]2O1
• Title of publication: Depolymerization of Polycarbonates Derived from Carbon Dioxide and Epoxides to Provide Cyclic Carbonates. A Kinetic Study
• Authors of publication: Darensbourg, Donald J.; Wei, Sheng-Hsuan
• Journal of publication: Macromolecules
• Year of publication: 2012
• Journal volume: 45
• Journal issue: 15
• Pages of publication: 5916
• a: 6.393 ± 0.002 Å
• b: 9.267 ± 0.003 Å
• c: 11.825 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 700.6 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 0.479
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No