Information card for entry 4072255

Structure parameters

• Chemical name: [Ti(NtBu)(Me3[9]aneN3)(NCMe2)(MeCN)][BArF4]
• Formula: C42 H39 B F20 N6 Ti
• Calculated formula: C42 H39 B F20 N6 Ti
• SMILES: [Ti]12([N]3(CC[N]1(CC[N]2(CC3)C)C)C)(=NC(C)(C)C)(N=C(C)C)[N]#CC.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: TiNR vs Ti−R′ Functional Group Selectivity in Titanium Imido Alkyl Cations from an Experimental Perspective
• Authors of publication: Bolton, Paul D.; Feliz, Marta; Cowley, Andrew R.; Clot, Eric; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 23
• Pages of publication: 6096
• a: 11.6237 ± 0.0002 Å
• b: 12.7345 ± 0.0003 Å
• c: 17.5683 ± 0.0004 Å
• α: 110.764 ± 0.0008°
• β: 100.462 ± 0.0009°
• γ: 102.264 ± 0.001°
• Cell volume: 2280.25 ± 0.09 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: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No