Information card for entry 4064757

Structure parameters

• Formula: C25 H23 Cl6 O2 P Ti
• Calculated formula: C25 H23 Cl6 O2 P Ti
• SMILES: [Ti]12345(Cl)(Cl)([O]=P(c6ccccc6)(c6ccccc6)c6c(O1)cccc6)[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: 10.6152 ± 0.0005 Å
• b: 12.1 ± 0.001 Å
• c: 12.4094 ± 0.0006 Å
• α: 103.747 ± 0.001°
• β: 108.377 ± 0.001°
• γ: 103.579 ± 0.001°
• Cell volume: 1383.89 ± 0.15 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No