Information card for entry 7021041

Structure parameters

• Formula: C38 H44 Cl2 N2 O2 Ti
• Calculated formula: C38 H44 Cl2 N2 O2 Ti
• SMILES: [Ti]12(Cl)(Cl)(Oc3c(cccc3C(C)(C)C)C=[N]1CCc1ccccc1)Oc1c(cccc1C(C)(C)C)C=[N]2CCc1ccccc1
• Title of publication: Ethylene polymerisation and oligomerisation with arene-substituted phenoxy-imine complexes of titanium: investigation of multi-mechanism catalytic behaviour.
• Authors of publication: Suttil, James A.; McGuinness, David S.; Gardiner, Michael G.; Evans, Stephen J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 12
• Pages of publication: 4185 - 4196
• a: 14.14 ± 0.001 Å
• b: 7.616 ± 0.001 Å
• c: 31.998 ± 0.0019 Å
• α: 90°
• β: 100.824 ± 0.002°
• γ: 90°
• Cell volume: 3384.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0615
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71067 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No