Information card for entry 4116218

Structure parameters

• Formula: C117 H160 N4 O4 Zr2
• Calculated formula: C117 H160 N4 O4 Zr2
• SMILES: [Zr]123([N](Cc4c(O3)c(cc(c4)C(C)(C)C)C(C)(C)C)(CC[N]1(Cc1cc(cc(c1O2)C(C)(C)C)C(C)(C)C)C)C)(Cc1ccccc1)Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
• Title of publication: Isospecific Living Polymerization of 1-Hexene by a Readily Available Nonmetallocene C2-Symmetrical Zirconium Catalyst
• Authors of publication: Edit Y. Tshuva; Israel Goldberg; Moshe Kol
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 10706 - 10707
• a: 31.008 ± 0.0005 Å
• b: 11.92 ± 0.0003 Å
• c: 29.791 ± 0.0007 Å
• α: 90°
• β: 107.994 ± 0.0013°
• γ: 90°
• Cell volume: 10472.6 ± 0.4 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 5
• 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: 0.0852
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No