Information card for entry 4111110

Structure parameters

• Chemical name: [Ti(NtBu)(Me3[9]aneN3)(u-Me)2AlMe2][B(C6F5)4]
• Formula: C42 H44 Al B Cl2 F20 N4 Ti
• Calculated formula: C42 H44 Al B Cl2 F20 N4 Ti
• Title of publication: AlMe3 and ZnMe2 Adducts of a Titanium Imido Methyl Cation: A Combined Crystallographic, Spectroscopic, and DFT Study
• Authors of publication: Paul D. Bolton; Eric Clot; Andrew R. Cowley; Philip Mountford
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 15005 - 15018
• a: 13.7837 ± 0.0002 Å
• b: 19.5766 ± 0.0003 Å
• c: 18.6673 ± 0.0002 Å
• α: 90°
• β: 109.756 ± 0.0007°
• γ: 90°
• Cell volume: 4740.67 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections included in the refinement: 0.0371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No