Information card for entry 7023812

Structure parameters

• Formula: C53 H68 N2 O3 Zr
• Calculated formula: C53 H68 N2 O3 Zr
• SMILES: [Zr]12(Oc3c(N4C=2N(c2c4cccc2)c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc3C(C)(C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1.O(CC)CC
• Title of publication: Addition of a phosphine ligand switches an N-heterocyclic carbene-zirconium catalyst from oligomerization to polymerization of 1-hexene.
• Authors of publication: Despagnet-Ayoub, Emmanuelle; Henling, Lawrence M.; Labinger, Jay A.; Bercaw, John E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 44
• Pages of publication: 15544 - 15547
• a: 21.4874 ± 0.0019 Å
• b: 21.1068 ± 0.0018 Å
• c: 22.3719 ± 0.0018 Å
• α: 90°
• β: 111.269 ± 0.002°
• γ: 90°
• Cell volume: 9455.2 ± 1.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.098
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No