Information card for entry 7026426

Structure parameters

• Formula: C53 H72 N2 O4 Ti
• Calculated formula: C53 H72 N2 O4 Ti
• SMILES: [Ti]123(OC(C)C)(OC(C)C)Oc4c(C(C)(C)C)cc(C)cc4C[N]2(Cc2ccccc2)CC[N]3(Cc2ccccc2)Cc2cc(C)cc(C(C)(C)C)c2O1.Cc1ccccc1
• 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: 12.66 ± 0.003 Å
• b: 14.159 ± 0.01 Å
• c: 15.4004 ± 0.0016 Å
• α: 83.58 ± 0.02°
• β: 74.622 ± 0.014°
• γ: 64.8 ± 0.05°
• Cell volume: 2408 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No