Information card for entry 7026428

Structure parameters

• Formula: C36 H38 Cl6 N2 O4 Ti
• Calculated formula: C36 H38 Cl6 N2 O4 Ti
• SMILES: c12c(cc(cc1C[N]1(Cc3ccc(cc3)Cl)CC[N]3([Ti]1(O2)(OC(C)C)(Oc1c(cc(cc1C3)Cl)Cl)OC(C)C)Cc1ccc(cc1)Cl)Cl)Cl
• Title of publication: Titanium isopropoxide complexes of a series of sterically demanding aryloxo based [N2O2]2- ligands as precatalysts for ethylene polymerization.
• Authors of publication: Panda, Manas K.; Kaur, Sukhdeep; Reddy, Annapureddy Rajasekhar; Shaikh, Mobin M.; Butcher, Ray J.; Gupta, Virendrakumar; Ghosh, Prasenjit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 45
• Pages of publication: 11060 - 11068
• a: 25.591 ± 0.004 Å
• b: 25.591 ± 0.004 Å
• c: 29.747 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16871 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1305
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No