Information card for entry 4109341

Structure parameters

• Formula: C38 H55 F2 N O P2 Ti
• Calculated formula: C38 H55 F2 N O P2 Ti
• SMILES: [Ti]12(=CC(C)(C)C)([P](c3cc(C)ccc3N1c1ccc(C)cc1[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)c1ccc(F)c(OC)c1F
• Title of publication: Intermolecular Activation of C-X (X = H, O, F) Bonds by a Ti\τbCtBu Linkage
• Authors of publication: Brad C. Bailey; John C. Huffman; Daniel J. Mindiola
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 5302 - 5303
• a: 9.6334 ± 0.0005 Å
• b: 12.3727 ± 0.0007 Å
• c: 15.9106 ± 0.0009 Å
• α: 98.381 ± 0.002°
• β: 93.99 ± 0.002°
• γ: 92.012 ± 0.002°
• Cell volume: 1869.64 ± 0.18 ų
• Cell temperature: 121 ± 2 K
• Ambient diffraction temperature: 121 ± 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: 0.0837
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No