Information card for entry 1501785

Structure parameters

• Formula: C20 H11 Cl2 N2 Ti
• Calculated formula: C20 H11 Cl2 N2 Ti
• SMILES: [Ti]12345(Cl)(Cl)([n]6n1c(cc6c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51
• Title of publication: Olefin Polymerization by Half-Titanocenes Containing η2-Pyrazolato Ligands−MAO Catalyst Systems
• Authors of publication: Nomura, Kotohiro; Fukuda, Hiroya; Katao, Shohei; Fujiki, Michiya; Kim, Hyun Joon; Kim, Dong-Hyun; Saeed, Irfan
• Journal of publication: Macromolecules
• Year of publication: 2011
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 1986
• a: 14.606 ± 0.0003 Å
• b: 12.1974 ± 0.0003 Å
• c: 20.733 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3693.69 ± 0.14 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No