Information card for entry 4109342

Structure parameters

• Formula: C38 H52 F5 N O P2 Ti
• Calculated formula: C38 H52 F5 N O P2 Ti
• SMILES: [Ti]12([P](c3cc(C)ccc3N1c1ccc(C)cc1[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)(=C(c1c(c(c(c(c1F)F)F)F)F)C(C)(C)C)OC
• 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: 19.536 ± 0.005 Å
• b: 18.424 ± 0.004 Å
• c: 22.264 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8014 ± 3 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1184
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.767
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No