Information card for entry 1505795

Structure parameters

• Formula: C124 H158 Cl4 N4 O5 Zr2
• Calculated formula: C124 H144 Cl4 N4 O5 Zr2
• SMILES: [Zr]12(Cl)(Cl)(Oc3c(cc(cc3C=[N]1[C@H]1CCCC[C@@H]1C)c1ccccc1)C13CC4CC(C3)CC(C1)C4)Oc1c(cc(c3ccccc3)cc1C13CC4CC(C3)CC(C1)C4)C=[N]2[C@H]1CCCC[C@@H]1C.[Zr]12(Cl)(Cl)(Oc3c(cc(cc3C=[N]1[C@H]1[C@H](C)CCCC1)c1ccccc1)C13CC4CC(C1)CC(C3)C4)Oc1c(cc(c3ccccc3)cc1C=[N]2[C@@H]1CCCC[C@H]1C)C12CC3CC(C2)CC(C1)C3.O(CC)CC
• Title of publication: Phenoxycycloalkylimine Ligated Zirconium Complexes for Ethylene Polymerization: Formation of Vinyl-Terminated Low Molecular Weight Polyethylenes with High Efficiency
• Authors of publication: Terao, Hiroshi; Ishii, Sei-ichi; Saito, Junji; Matsuura, Sadahiko; Mitani, Makoto; Nagai, Naoshi; Tanaka, Hidetsugu; Fujita, Terunori
• Journal of publication: Macromolecules
• Year of publication: 2006
• Journal volume: 39
• Journal issue: 25
• Pages of publication: 8584
• a: 17.131 ± 0.004 Å
• b: 22.418 ± 0.005 Å
• c: 15.14 ± 0.003 Å
• α: 93.28 ± 0.02°
• β: 92.61 ± 0.02°
• γ: 72.34 ± 0.02°
• Cell volume: 5529 ± 2 ų
• Cell temperature: 223.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No