Information card for entry 4075181

Structure parameters

• Chemical name: [Ti(tBu)(Me3[9]aneN3)Cl(py)][B(ArF)4]
• Formula: C42 H35 B Cl F20 N5 Ti
• Calculated formula: C42 H35 B Cl F20 N5 Ti
• Title of publication: Experimental and DFT Studies of Cationic Imido Titanium Alkyls: Agostic Interactions and C−H Bond and Solvent Activation Reactions of Isolobal Analogues of Group 4 Metallocenium Cations
• Authors of publication: Bolton, Paul D.; Clot, Eric; Adams, Nico; Dubberley, Stuart R.; Cowley, Andrew R.; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 2806
• a: 13.1935 ± 0.0002 Å
• b: 21.1046 ± 0.0003 Å
• c: 15.6878 ± 0.0003 Å
• α: 90°
• β: 90.9546 ± 0.0008°
• γ: 90°
• Cell volume: 4367.56 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0386
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No