Information card for entry 4074402

Structure parameters

• Chemical name: [Ti(NPh)(Me3[9]aneN3){MeC(NiPr)2}][BArF4] . CH2Cl2
• Formula: C48 H45 B Cl2 F20 N6 Ti
• Calculated formula: C48 H45 B Cl2 F20 N6 Ti
• SMILES: [Ti]123([N]4(CC[N]1(CC[N]2(CC4)C)C)C)(=Nc1ccccc1)[N](=C(N3C(C)C)C)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.C(Cl)Cl
• Title of publication: Synthesis and Ethylene Polymerization Capability of Metallocene-like Imido Titanium Dialkyl Compounds and Their Reactions with AliBu3
• Authors of publication: Bolton, Paul D.; Adams, Nico; Clot, Eric; Cowley, Andrew R.; Wilson, Paul J.; Schröder, Martin; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 23
• Pages of publication: 5549
• a: 19.3811 ± 0.0003 Å
• b: 17.6247 ± 0.0003 Å
• c: 15.6532 ± 0.0003 Å
• α: 90°
• β: 107.627 ± 0.001°
• γ: 90°
• Cell volume: 5095.86 ± 0.16 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: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections included in the refinement: 0.0387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No