Information card for entry 4065031

Structure parameters

• Formula: C24 H22 Cl2 F6 N2 O2 Ti
• Calculated formula: C24 H22 Cl2 F6 N2 O2 Ti
• SMILES: CC1=CC(=[O][Ti]2([O]=C(C(F)(F)F)C=C(N2c2ccc(cc2)C)C)(N1c1ccc(cc1)C)(Cl)Cl)C(F)(F)F
• Title of publication: Efficient Synthesis of Hydroxylated Polyethylene via Copolymerization of Ethylene with 5-Norbornene-2-methanol using Bis(β-enaminoketonato)titanium Catalysts
• Authors of publication: Hong, Miao; Wang, Yong-Xia; Mu, Hong-Liang; Li, Yue-Sheng
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4678
• a: 7.8598 ± 0.0011 Å
• b: 28.614 ± 0.004 Å
• c: 11.7294 ± 0.0015 Å
• α: 90°
• β: 92.807 ± 0.002°
• γ: 90°
• Cell volume: 2634.8 ± 0.6 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 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: 0.1315
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No