Information card for entry 1517212

Structure parameters

• Formula: C58 H60 F6 N4 O4 Zn2
• Calculated formula: C58 H60 F6 N4 O4 Zn2
• SMILES: [Zn]12([O]=C(O[Zn]3([O]1C(=O)C)[N](=C(C)C=C(N3[C@@H](C)c1c3ccccc3ccc1)C(F)(F)F)c1c(cccc1CC)CC)C)N(C(=CC(=[N]2[C@@H](C)c1cccc2ccccc12)C(F)(F)F)C)c1c(cccc1CC)CC
• 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: 13.5462 ± 0.0005 Å
• b: 19.2935 ± 0.0007 Å
• c: 20.7468 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5422.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0319
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No