Information card for entry 4513903

Structure parameters

• Formula: C51 H66 Cl2 N2 O2 Ti
• Calculated formula: C51 H66 Cl2 N2 O2 Ti
• SMILES: [Ti]123(Oc4c(C[N]2(Cc2[n]3cccc2)Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc4C(C)(C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1.ClCCl
• Title of publication: Quantitative Comparative Kinetics of 1-Hexene Polymerization across Group IV Bis-Phenolate Catalysts
• Authors of publication: Pletcher, Paul D.; Switzer, Jeffrey M.; Steelman, D. Keith; Medvedev, Grigori A.; Delgass, W. Nicholas; Caruthers, James M.; Abu-Omar, Mahdi M.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 5138
• a: 13.4223 ± 0.0003 Å
• b: 15.5169 ± 0.0003 Å
• c: 23.9951 ± 0.0007 Å
• α: 90°
• β: 104.683 ± 0.001°
• γ: 90°
• Cell volume: 4834.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1284
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No