Information card for entry 4072256

Structure parameters

• Chemical name: [Ti(NtBu)(Me3[9]aneN3){N(H)CMeCHCMeN(H)}][BArF4] . CH2Cl2
• Formula: C43 H41 B Cl2 F20 N6 Ti
• Calculated formula: C43 H41 B Cl2 F20 N6 Ti
• 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: 12.3574 ± 0.0002 Å
• b: 14.2186 ± 0.0002 Å
• c: 14.5834 ± 0.0002 Å
• α: 86.511 ± 0.0006°
• β: 85.619 ± 0.0006°
• γ: 74.544 ± 0.0007°
• Cell volume: 2460.3 ± 0.06 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: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0722
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No