Information card for entry 1513298

Structure parameters

• Formula: C61 H77 N O4 Zr
• Calculated formula: C61 H77 N O4 Zr
• SMILES: [Zr]12(Oc3c(cc(cc3c3[n]2c(ccc3)c2cc(cc(c2O1)C12CC3CC(C1)CC(C2)C3)C)C)C12CC3CC(C1)CC(C2)C3)([O](CC)CC)(Cc1ccccc1)Cc1ccccc1.O(CC)CC
• Title of publication: Synthesis of Early Transition Metal Bisphenolate Complexes and Their Use as Olefin Polymerization Catalysts
• Authors of publication: Golisz, Suzanne R.; Bercaw, John E.
• Journal of publication: Macromolecules
• Year of publication: 2009
• Journal volume: 42
• Journal issue: 22
• Pages of publication: 8751
• a: 9.9707 ± 0.0005 Å
• b: 11.2803 ± 0.0006 Å
• c: 23.3613 ± 0.0013 Å
• α: 97.924 ± 0.001°
• β: 101.78 ± 0.001°
• γ: 95.175 ± 0.001°
• Cell volume: 2528.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0713
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No