Information card for entry 4068727

Structure parameters

• Formula: C39 H66 Cl2 N2 O4 Zr
• Calculated formula: C39 H66 Cl2 N2 O4 Zr
• SMILES: [Zr]123(Oc4c(cc(cc4C[N]2(C)CC[N]3(C)Cc2cc(cc(c2O1)Cl)Cl)C(C)(C)C)C(C)(C)C)(OC(C)(C)C)OC(C)(C)C.CCCCC
• Title of publication: C1-Symmetric Zirconium Complexes of [ONNO′]-Type Salan Ligands: Accurate Control of Catalyst Activity, Isospecificity, and Molecular Weight in 1-Hexene Polymerization
• Authors of publication: Cohen, Ad; Kopilov, Jacob; Goldberg, Israel; Kol, Moshe
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 1391
• a: 15.1736 ± 0.0002 Å
• b: 15.2555 ± 0.0002 Å
• c: 36.9388 ± 0.0005 Å
• α: 90°
• β: 94.8897 ± 0.0006°
• γ: 90°
• Cell volume: 8519.5 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.1237
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No