Information card for entry 1513282

Structure parameters

• Formula: C4 H6 O3
• Calculated formula: C4 H6 O3
• SMILES: O1C(=O)OCCC1
• Title of publication: (Salen)Co(II)/n-Bu4NX Catalysts for the Coupling of CO2and Oxetane: Selectivity for Cyclic Carbonate Formation in the Production of Poly-(trimethylene carbonate)
• Authors of publication: Darensbourg, Donald J.; Moncada, Adriana I.
• Journal of publication: Macromolecules
• Year of publication: 2009
• Journal volume: 42
• Journal issue: 12
• Pages of publication: 4063
• a: 6.097 ± 0.006 Å
• b: 11.306 ± 0.011 Å
• c: 6.734 ± 0.007 Å
• α: 90°
• β: 102.259 ± 0.011°
• γ: 90°
• Cell volume: 453.6 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No