Information card for entry 7035188

Structure parameters

• Formula: C36 H38 Cl2 F6 N2 O2 Ti
• Calculated formula: C36 H38 Cl2 F6 N2 O2 Ti
• SMILES: [Ti]12(Cl)(Cl)(OC3=C(CCCC43CCCC4)C(=[N]1c1ccccc1)C(F)(F)F)OC1=C(CCCC31CCCC3)C(=[N]2c1ccccc1)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: 10.5392 ± 0.0015 Å
• b: 12.9101 ± 0.0017 Å
• c: 29.846 ± 0.004 Å
• α: 90°
• β: 98.051 ± 0.004°
• γ: 90°
• Cell volume: 4020.9 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0691
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No