Information card for entry 7035186

Structure parameters

• Formula: C34 H36 Cl2 F4 N2 O2 Ti
• Calculated formula: C34 H36 Cl2 F4 N2 O2 Ti
• SMILES: [Ti]12(Cl)(Cl)(OC3=C(C=[N]1c1cc(F)cc(F)c1)CCCC13CCCC1)OC1=C(C=[N]2c2cc(F)cc(F)c2)CCCC21CCCC2
• 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: 10.533 ± 0.0004 Å
• b: 19.3123 ± 0.0008 Å
• c: 16.1038 ± 0.0007 Å
• α: 90°
• β: 103.348 ± 0.0008°
• γ: 90°
• Cell volume: 3187.3 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No