Information card for entry 4064761

Structure parameters

• Formula: C39 H51 Cl2 O4 P Zr
• Calculated formula: C39 H51 Cl2 O4 P Zr
• SMILES: [Zr]12345(Cl)(Cl)(Oc6c(cc(cc6P(=[O]1)(c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C)([O]1CCCC1)[cH]1[cH]5[cH]4[cH]3[cH]21.O1CCCC1
• Title of publication: Synthesis and Characterization of Novel Half-Metallocene-Type Group IV Complexes Containing Phosphine Oxide‒Phenolate Chelating Ligands and Their Application to Ethylene Polymerization
• Authors of publication: Liu, Jing-Yu; Liu, San-Rong; Li, Bai-Xiang; Li, Yan-Guo; Li, Yue-Sheng
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 15
• Pages of publication: 4052
• a: 37.906 ± 0.002 Å
• b: 10.3445 ± 0.0007 Å
• c: 19.7199 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7732.5 ± 0.8 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 2 K
• Number of distinct elements: 6
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No