Information card for entry 7034070

Structure parameters

• Common name: {[(Ar[t-Bu]N)3Ti]2(4,4'-bpy)}{B(C6F5)4}2
• Formula: C136 H120 B2 F42 N8 Ti2
• Calculated formula: C136 H120 B2 F42 N8 Ti2
• SMILES: [Ti](N(c1cc(cc(c1)C)C)C(C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)(N(c1cc(C)cc(C)c1)C(C)(C)C)[n]1ccc(cc1)c1cc[n]([Ti](N(c2cc(cc(c2)C)C)C(C)(C)C)(N(c2cc(cc(c2)C)C)C(C)(C)C)N(c2cc(C)cc(C)c2)C(C)(C)C)cc1.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1(F)c(F)cccc1
• Title of publication: The titanium tris-anilide cation [Ti(N[(t)Bu]Ar)3](+) stabilized as its perfluoro-tetra-phenylborate salt: structural characterization and synthesis in connection with redox activity of 4,4'-bipyridine dititanium complexes.
• Authors of publication: Spinney, Heather A.; Clough, Christopher R.; Cummins, Christopher C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 15
• Pages of publication: 6784 - 6796
• a: 12.9999 ± 0.0016 Å
• b: 14.4638 ± 0.0018 Å
• c: 35.939 ± 0.005 Å
• α: 82.097 ± 0.002°
• β: 80.086 ± 0.002°
• γ: 83.947 ± 0.002°
• Cell volume: 6570.2 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• 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: 0.0727
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No