Information card for entry 1501792

Structure parameters

• Formula: C36 H36 Cl Cr N2 O6
• Calculated formula: C36 H36 Cl Cr N2 O6
• SMILES: [Cr]123(Cl)([O]4CC(C4)(COC)C)Oc4c(cc(OC)cc4C(C)(C)C)C=[N]2c2c([N]3=Cc3c(O1)c(cc(OC)c3)C(C)(C)C)cccc2
• 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: 17.268 ± 0.009 Å
• b: 18.138 ± 0.01 Å
• c: 11.499 ± 0.005 Å
• α: 90°
• β: 106.48 ± 0.02°
• γ: 90°
• Cell volume: 3454 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.2425
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No