Information card for entry 4109650

Structure parameters

• Formula: C40 H43 F10 N P2 Ti
• Calculated formula: C40 H43 F10 N P2 Ti
• SMILES: [Ti]12(=Cc3c(c(c(c(c3F)F)F)F)F)([P](c3cc(C)ccc3N1c1ccc(C)cc1[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)Cc1c(c(c(c(c1F)F)F)F)F
• Title of publication: Intermolecular C-H Bond Activation Reactions Promoted by Transient Titanium Alkylidynes. Synthesis, Reactivity, Kinetic, and Theoretical Studies of the Ti\τbC Linkage
• Authors of publication: Brad C. Bailey; Hongjun Fan; John C. Huffman; Mu-Hyun Baik; Daniel J. Mindiola
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 8781 - 8793
• a: 19.8779 ± 0.0018 Å
• b: 12.7806 ± 0.0013 Å
• c: 16.4494 ± 0.0017 Å
• α: 90°
• β: 112.072 ± 0.003°
• γ: 90°
• Cell volume: 3872.7 ± 0.7 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 2 K
• Number of distinct elements: 6
• 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: 0.086
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 0.739
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No