Information card for entry 4109649

Structure parameters

• Formula: C38 H73 N O2 P2 Si4 Ti
• Calculated formula: C38 H73 N O2 P2 Si4 Ti
• SMILES: [Ti]12(=C[Si](C)(C)O[Si](C)(C)C)([P](c3cc(C)ccc3N1c1ccc(C)cc1[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)C[Si](C)(C)O[Si](C)(C)C
• 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: 12.0708 ± 0.0015 Å
• b: 12.3733 ± 0.0015 Å
• c: 16.301 ± 0.002 Å
• α: 86.114 ± 0.003°
• β: 81.525 ± 0.003°
• γ: 86.766 ± 0.003°
• Cell volume: 2399.9 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No