Information card for entry 1517210

Structure parameters

• Formula: C56 H66 F6 N4 O6 Zn2
• Calculated formula: C56 H66 F6 N4 O6 Zn2
• SMILES: [Zn]12([O]=C(O[Zn]3(O=C(O1)C)[N](=C(C)C=C(N3[C@@H]1CCCC[C@H]1OCc1ccccc1)C(F)(F)F)c1c(cccc1C)C)C)[N](=C(C)C=C(N2[C@@H]1CCCC[C@H]1OCc1ccccc1)C(F)(F)F)c1c(cccc1C)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: 10.3348 ± 0.0008 Å
• b: 10.8803 ± 0.0008 Å
• c: 13.2532 ± 0.0011 Å
• α: 113.176 ± 0.003°
• β: 96.805 ± 0.004°
• γ: 91.083 ± 0.003°
• Cell volume: 1356.84 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No