Information card for entry 4064758

Structure parameters

• Formula: C31 H27 Cl6 O2 P Ti
• Calculated formula: C31 H27 Cl6 O2 P Ti
• SMILES: [Ti]12345(Cl)(Cl)([O]=P(c6ccccc6)(c6ccccc6)c6c(O1)c(ccc6)c1ccccc1)[cH]1[cH]5[cH]4[cH]3[cH]21.ClCCl.ClCCl
• 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 - 4059
• a: 9.8668 ± 0.0009 Å
• b: 10.3366 ± 0.001 Å
• c: 17.1795 ± 0.0016 Å
• α: 73.72 ± 0.001°
• β: 77.134 ± 0.001°
• γ: 89.696 ± 0.001°
• Cell volume: 1636.6 ± 0.3 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No