Information card for entry 1544589

Structure parameters

• Formula: C80 H100 N4 O4 Zn2
• Calculated formula: C80 H100 N4 O4 Zn2
• SMILES: [Zn]123(Oc4c(C[NH]2[C@H]2CCCC[C@@H]2[N]3(C)C)cc(cc4C(C)(c2ccccc2)C)C(C)(C)c2ccccc2)[O]([Zn]23(Oc4c(C[NH]2[C@@H]2CCCC[C@H]2[N]3(C)C)cc(cc4C(C)(C)c2ccccc2)C(C)(C)c2ccccc2)[O]1Cc1ccccc1)Cc1ccccc1
• Title of publication: Highly Active Chiral Zinc Catalysts for Immortal Polymerization of β-Butyrolactone Form Melt Processable Syndio-Rich Poly(hydroxybutyrate)
• Authors of publication: Ebrahimi, Tannaz; Aluthge, Dinesh C.; Hatzikiriakos, Savvas G.; Mehrkhodavandi, Parisa
• Journal of publication: Macromolecules
• Year of publication: 2016
• a: 12.0439 ± 0.0015 Å
• b: 12.0523 ± 0.0015 Å
• c: 13.1052 ± 0.0016 Å
• α: 91.335 ± 0.003°
• β: 107.129 ± 0.003°
• γ: 109.096 ± 0.003°
• Cell volume: 1702.7 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No