Information card for entry 1505788

Structure parameters

• Formula: C42 H64 N2 O4 Zr
• Calculated formula: C42 H64 N2 O4 Zr
• SMILES: [Zr]123(Oc4c(C(C)(C)C)cc(cc4C[N]2(Cc2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)Cc1[n]3cccc1)C(C)(C)C)(OC(C)C)OC(C)C
• Title of publication: Group 4 Complexes with Aminebisphenolate Ligands and Their Application for the Ring Opening Polymerization of Cyclic Esters
• Authors of publication: Chmura, Amanda J.; Davidson, Matthew G.; Jones, Matthew D.; Lunn, Matthew D.; Mahon, Mary F.; Johnson, Anthony F.; Khunkamchoo, Prasert; Roberts, Sian L.; Wong, Stephen S. F.
• Journal of publication: Macromolecules
• Year of publication: 2006
• Journal volume: 39
• Journal issue: 21
• Pages of publication: 7250
• a: 11.079 ± 0.0001 Å
• b: 20.281 ± 0.0002 Å
• c: 18.947 ± 0.0002 Å
• α: 90°
• β: 97.383 ± 0.001°
• γ: 90°
• Cell volume: 4221.97 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No