Information card for entry 4070595

Structure parameters

• Formula: C30 H28 Cl2 F12 N2 O2 Ti
• Calculated formula: C30 H28 Cl2 F12 N2 O2 Ti
• SMILES: c1(c(cccc1)C(F)(F)F)[N]1[Ti]2(Cl)([N](c3c(cccc3)C(F)(F)F)=C(C(F)(F)F)C=C(O2)C(C)(C)C)(OC(=CC=1C(F)(F)F)C(C)(C)C)Cl
• Title of publication: Synthesis and Characterization of Titanium Complexes Bearing Two β-Enaminoketonato Ligands with Electron-Withdrawing Groups and Their Behavior in Ethylene Polymerization
• Authors of publication: Ye, Wei-Ping; Zhan, Jie; Pan, Li; Hu, Ning-Hai; Li, Yue-Sheng
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 3642
• a: 9.6966 ± 0.0009 Å
• b: 8.6009 ± 0.0008 Å
• c: 20.8763 ± 0.0019 Å
• α: 90°
• β: 102.983 ± 0.001°
• γ: 90°
• Cell volume: 1696.6 ± 0.3 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 2 K
• Number of distinct elements: 7
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1102
• 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