Information card for entry 4081808

Structure parameters

• Formula: C51 H74 Cl4 N2 O5 Ti
• Calculated formula: C51 H74 Cl4 N2 O5 Ti
• SMILES: c1(c(cc(cc1/[NH+]=C/c1ccccc1Nc1c(cccc1C)C)C(C)(C)C)C12CC3CC(C1)CC(C2)C3)O[Ti](Cl)(Cl)(Cl)(Cl)[O]1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Efficient Synthesis of Titanium Complexes Bearing Tridentate [N‒,N,O‒] Anilido-Imine Ligands and Their Catalytic Properties for Ethylene Polymerization
• Authors of publication: Zhang, Lei; Luo, Xuyang; Gao, Wei; Zhang, Jingshun; Mu, Ying
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6277
• a: 14.3412 ± 0.0009 Å
• b: 15.0835 ± 0.001 Å
• c: 15.4859 ± 0.001 Å
• α: 63.172 ± 0.001°
• β: 64.138 ± 0.001°
• γ: 63.839 ± 0.001°
• Cell volume: 2562.7 ± 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: 0.0791
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No