Information card for entry 4072257

Structure parameters

• Chemical name: [Ti(NtBu)(Me3[9]aneN3){MeC(NiPr)2}][BArF4]
• Formula: C45 H47 B F20 N6 Ti
• Calculated formula: C45 H47 B F20 N6 Ti
• SMILES: [Ti]123(=NC(C)(C)C)([N](=C(N2C(C)C)C)C(C)C)[N]2(CC[N]3(CC[N]1(CC2)C)C)C.[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: 19.107 ± 0.0002 Å
• b: 13.2045 ± 0.0002 Å
• c: 20.4267 ± 0.0003 Å
• α: 90°
• β: 113.494 ± 0.0007°
• γ: 90°
• Cell volume: 4726.4 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0827
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No