Information card for entry 4071376

Structure parameters

• Formula: C46 H56 O3 Ti
• Calculated formula: C46 H56 O3 Ti
• SMILES: [Ti]12(Oc3c(cc(cc3c3[o]2c(cc3)c2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1
• 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: 9.566 ± 0.0014 Å
• b: 14.1 ± 0.002 Å
• c: 15.1 ± 0.002 Å
• α: 85.053 ± 0.003°
• β: 76.411 ± 0.003°
• γ: 85.591 ± 0.003°
• Cell volume: 1968.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.73
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No