Information card for entry 1508547

Structure parameters

• Formula: C55 H79 Cl3 N4 O7 Zn2
• Calculated formula: C55 H79 Cl3 N4 O7 Zn2
• SMILES: [Zn]1234([O]5[Zn]67([O]1c1c8C[NH]2CC(C[NH]3Cc2c5c(C[NH]7CC(C[NH]6Cc1cc(c8)C(C)(C)C)(C)C)cc(c2)C(C)(C)C)(C)C)([O]=C(O4)c1c(cc(cc1C)C)C)OC(=O)c1c(cc(cc1C)C)C)[OH2].C(Cl)(Cl)Cl
• Title of publication: Experimental and Computational Investigation of the Mechanism of Carbon Dioxide/Cyclohexene Oxide Copolymerization Using a Dizinc Catalyst
• Authors of publication: Buchard, Antoine; Jutz, Fabian; Kember, Michael R.; White, Andrew J. P.; Rzepa, Henry S.; Williams, Charlotte K.
• Journal of publication: Macromolecules
• Year of publication: 2012
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 6781
• a: 13.1893 ± 0.0003 Å
• b: 13.8705 ± 0.0004 Å
• c: 17.902 ± 0.0005 Å
• α: 76.412 ± 0.002°
• β: 85.719 ± 0.002°
• γ: 65.55 ± 0.003°
• Cell volume: 2896.94 ± 0.15 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No