Information card for entry 7007955

Structure parameters

• Common name: Complex 5e
• Formula: C21 H21 Cl3 F5 N O2 Ti
• Calculated formula: C21 H21 Cl3 F5 N O2 Ti
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)[N]1=Cc2cccc(c2O[Ti]1([O]1CCCC1)(Cl)(Cl)Cl)C(C)(C)C
• Title of publication: The synthesis, structure and ethene polymerisation catalysis of mono(salicylaldiminato) titanium and zirconium complexes.
• Authors of publication: Pennington, Dale A.; Clegg, William; Coles, Simon J.; Harrington, Ross W.; Hursthouse, Michael B.; Hughes, David L.; Light, Mark E.; Schormann, Mark; Bochmann, Manfred; Lancaster, Simon J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 3
• Pages of publication: 561 - 571
• a: 7.2176 ± 0.0002 Å
• b: 34.4138 ± 0.0009 Å
• c: 9.3904 ± 0.0002 Å
• α: 90°
• β: 96.574 ± 0.001°
• γ: 90°
• Cell volume: 2317.1 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No