Information card for entry 4071375

Structure parameters

• Formula: C55 H77 N O4 Zr
• Calculated formula: C55 H77 N O4 Zr
• SMILES: [Zr]12(Oc3c(cc(cc3c3[n]2c(ccc3)c2cc(cc(c2O1)C(CC)(CC)CC)C)C)C(CC)(CC)CC)([O](CC)CC)(Cc1ccccc1)Cc1ccccc1.O(CC)CC
• Title of publication: Zirconium and Titanium Complexes Supported by Tridentate LX2Ligands Having Two Phenolates Linked to Furan, Thiophene, and Pyridine Donors: Precatalysts for Propylene Polymerization and Oligomerization
• Authors of publication: Agapie, Theodor; Henling, Lawrence M.; DiPasquale, Antonio G.; Rheingold, Arnold L.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 23
• Pages of publication: 6245
• a: 15.8272 ± 0.0011 Å
• b: 16.9637 ± 0.0011 Å
• c: 19.1982 ± 0.0012 Å
• α: 90°
• β: 107.911 ± 0.003°
• γ: 90°
• Cell volume: 4904.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No