Information card for entry 4109644

Structure parameters

• Formula: C37 H57 N P2 Si Ti
• Calculated formula: C37 H57 N P2 Si Ti
• SMILES: [Ti]12(=Cc3ccccc3)([P](c3cc(C)ccc3N1c1ccc(C)cc1[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)C[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: 14.756 ± 0.003 Å
• b: 12.877 ± 0.003 Å
• c: 21.175 ± 0.004 Å
• α: 90°
• β: 105.42 ± 0.03°
• γ: 90°
• Cell volume: 3878.7 ± 1.5 ų
• Cell temperature: 124 ± 2 K
• Ambient diffraction temperature: 124 ± 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: 0.0861
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No