Information card for entry 1505787

Structure parameters

• Formula: C30 H40 N2 O4 Zr
• Calculated formula: C30 H40 N2 O4 Zr
• SMILES: [Zr]123([N](Cc4c(O3)c(C)cc(c4)C)(Cc3c(O2)c(C)cc(c3)C)Cc2[n]1cccc2)(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: 14.585 ± 0.0002 Å
• b: 14.293 ± 0.0002 Å
• c: 15.668 ± 0.0002 Å
• α: 90°
• β: 109.707 ± 0.001°
• γ: 90°
• Cell volume: 3074.9 ± 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: 0.0915
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.2152
• Weighted residual factors for all reflections included in the refinement: 0.2343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No