Information card for entry 7023319

Structure parameters

• Formula: C58 H90 Al N O4 Zr
• Calculated formula: C58 H90 Al N O4 Zr
• SMILES: [O]1(C(C)C)[Zr]234([O](c5c(C[N]4(Cc4cc(cc(c4O2)C(C)(C)C)C(C)(C)C)Cc2cc(cc(c2O3)C(C)(C)C)C(C)(C)C)cc(cc5C(C)(C)C)C(C)(C)C)[Al]1(C)C)C.Cc1ccccc1
• Title of publication: Synthesis, structural analysis of the hetero-bimetallic complexes MMe[(O-2,4-tBu2C6H2-6-CH2)2(μ2-O-2,4-tBu2C6H2-6-CH2)N][Me2Al(μ2-OiPr)] [M = Zr, Hf] and their use in catalysis for ethylene polymerisation.
• Authors of publication: Takii, Yuki; Inagaki, Akiko; Nomura, Kotohiro
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 32
• Pages of publication: 11632 - 11639
• a: 14.955 ± 0.005 Å
• b: 19.163 ± 0.006 Å
• c: 21.411 ± 0.006 Å
• α: 78.813 ± 0.006°
• β: 81.903 ± 0.007°
• γ: 89.211 ± 0.006°
• Cell volume: 5959 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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 all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No