Information card for entry 4071560

Structure parameters

• Formula: C30 H42 F10 O6 Ti2
• Calculated formula: C30 H42 F10 O6 Ti2
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)[Ti]1(OC(C)C)(OC(C)C)[O](C(C)C)[Ti](c2c(c(c(c(c2F)F)F)F)F)(OC(C)C)(OC(C)C)[O]1C(C)C
• Title of publication: Reactivity of B(C6F5)3with Simple Early Transition Metal Alkoxides: Alkoxide-Aryl Exchange, THF Ring-Opening, or Acetonitrile CC Coupling
• Authors of publication: Lorber, Christian; Choukroun, Robert; Vendier, Laure
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 5017
• a: 8.969 ± 0.0007 Å
• b: 16.822 ± 0.0014 Å
• c: 12.0463 ± 0.001 Å
• α: 90°
• β: 96.564 ± 0.007°
• γ: 90°
• Cell volume: 1805.6 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0706
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No