Information card for entry 4086430

Structure parameters

• Formula: C13 H15 F3 N2 O2 Ti
• Calculated formula: C13 H15 F3 N2 O2 Ti
• SMILES: c1cccc2c3[n]4c(C(O[Ti]4(F)([n]12)(F)F)(C)C)ccc3.O
• 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: 9.502 ± 0.004 Å
• b: 7.282 ± 0.003 Å
• c: 20.079 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1389.3 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No