Information card for entry 1517211

Structure parameters

• Formula: C46 H50 F6 N4 O4 Zn2
• Calculated formula: C46 H50 F6 N4 O4 Zn2
• SMILES: [Zn]12([O]=C(O[Zn]3([O]1C(=O)C)N(C(=CC(=[N]3c1c(cccc1C)C)C)C(F)(F)F)[C@H](c1ccccc1)C)C)N(C(=CC(=[N]2c1c(cccc1C)C)C)C(F)(F)F)[C@H](c1ccccc1)C
• Title of publication: Copolymerization of CO2and meso epoxides using enantioselective β-diiminate catalysts: a route to highly isotactic polycarbonates
• Authors of publication: Ellis, W. Chadwick; Jung, Yukyung; Mulzer, Michael; Di Girolamo, Rocco; Lobkovsky, Emil B.; Coates, Geoffrey W.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 4004
• a: 11.8212 ± 0.0009 Å
• b: 10.6057 ± 0.0008 Å
• c: 18.6077 ± 0.0017 Å
• α: 90°
• β: 97.779 ± 0.004°
• γ: 90°
• Cell volume: 2311.4 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No