Information card for entry 4086429

Structure parameters

• Formula: C26 H28 Cl6 N2 O Ti
• Calculated formula: C26 H28 Cl6 N2 O Ti
• SMILES: [Ti]12(Cl)(Cl)(Cl)Oc3ccccc3c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)C.C(Cl)(Cl)Cl
• Title of publication: Active O,Npy,N-Titanium(IV) Fluoride Precatalysts for Ethylene Polymerization: Exploring “Fluoride Effects” on Polymer Properties and Catalytic Performance
• Authors of publication: Wright, Luka A.; Hope, Eric G.; Solan, Gregory A.; Cross, Warren B.; Singh, Kuldip
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 9
• Pages of publication: 1183
• a: 12.167 ± 0.007 Å
• b: 10.002 ± 0.005 Å
• c: 12.546 ± 0.007 Å
• α: 90°
• β: 110.017 ± 0.014°
• γ: 90°
• Cell volume: 1434.5 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2506
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 0.66
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No