Information card for entry 4081809

Structure parameters

• Formula: C31 H38 Cl2 N2 O Ti
• Calculated formula: C31 H38 Cl2 N2 O Ti
• SMILES: [Ti]12(Cl)(Cl)Oc3c(cc(cc3[N]2=Cc2c(N1c1c(cccc1CC)CC)cccc2)C(C)(C)C)C(C)(C)C
• 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: 13.7125 ± 0.0011 Å
• b: 24.933 ± 0.002 Å
• c: 9.2754 ± 0.0008 Å
• α: 90°
• β: 109.77°
• γ: 90°
• Cell volume: 2984.3 ± 0.4 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No