Information card for entry 4109340

Structure parameters

• Formula: C38 H57 N O P2 Ti
• Calculated formula: C38 H57 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)c1ccccc1OC
• 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: 9.2189 ± 0.0011 Å
• b: 11.7583 ± 0.0015 Å
• c: 17.726 ± 0.002 Å
• α: 78.151 ± 0.003°
• β: 84.614 ± 0.003°
• γ: 78.245 ± 0.003°
• Cell volume: 1838.4 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No