Information card for entry 7035189

Structure parameters

• Formula: C36 H34 Cl2 F10 N2 O2 Ti
• Calculated formula: C36 H34 Cl2 F10 N2 O2 Ti
• SMILES: C1(=[N](c2c(F)cccc2F)[Ti]2(OC3=C1CCCC13CCCC1)(Cl)([N](=C(C1=C(C3(CCC1)CCCC3)O2)C(F)(F)F)c1c(F)cccc1F)Cl)C(F)(F)F
• Title of publication: Titanium(iv) catalysts with ancillary imino-spiroketonato ligands: synthesis, structure and olefin polymerization.
• Authors of publication: Ma, Yuguo; Lobkovsky, Emil B.; Coates, Geoffrey W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 27
• Pages of publication: 12265 - 12272
• a: 13.5188 ± 0.0016 Å
• b: 13.5188 ± 0.0016 Å
• c: 33.888 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5363.6 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 178
• Hermann-Mauguin space group symbol: P 61 2 2
• Hall space group symbol: P 61 2 (0 0 5)
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No