Information card for entry 4086427

Structure parameters

• Formula: C31.6667 H32.3333 Cl1.3333 F3 N2 O Ti
• Calculated formula: C31.6667 H32.3333 Cl1.33333 F3 N2 O Ti
• SMILES: [Ti]12(F)(F)(F)Oc3c(cccc3c3ccccc3)c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)C.C(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: 9.5787 ± 0.0019 Å
• b: 19.742 ± 0.004 Å
• c: 23.313 ± 0.005 Å
• α: 97.765 ± 0.004°
• β: 96.907 ± 0.004°
• γ: 94.954 ± 0.004°
• Cell volume: 4312.8 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1592
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1846
• Weighted residual factors for all reflections included in the refinement: 0.2165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No