Information card for entry 4109648

Structure parameters

• Formula: C37 H53 F2 N P2 Ti
• Calculated formula: C37 H53 F2 N 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)c1cc(ccc1F)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: 9.8171 ± 0.0006 Å
• b: 11.5483 ± 0.0007 Å
• c: 17.3755 ± 0.0011 Å
• α: 107.337 ± 0.002°
• β: 100.478 ± 0.002°
• γ: 100.705 ± 0.002°
• Cell volume: 1787.59 ± 0.19 ų
• Cell temperature: 121 ± 2 K
• Ambient diffraction temperature: 121 ± 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: 0.0469
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No