Information card for entry 7105495

Structure parameters

• Formula: C96 H70 B2 F44 N4 Ti2
• Calculated formula: C96 H70 B2 F44 N4 Ti2
• SMILES: [B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(c(c(c1F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1(c(cccc1F)F)C(=N[Ti]12345([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)[CH3][Ti]1234(N=C(c6c(cccc6F)F)N(C(C)C)C(C)C)([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)[CH3]5)N(C(C)C)C(C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(c(c(c1F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Synthesis, solid state and DFT structure and olefin polymerization capability of a unique base-free dimeric methyl titanium dication
• Authors of publication: Ijpeij, Edwin G.; Coussens, Betty; Zuideveld, Martin A.; van Doremaele, Gerard H. J.; Mountford, Philip; Lutz, Martin; Spek, Anthony L.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 19
• Pages of publication: 3339 - 3341
• a: 13.1212 ± 0.0004 Å
• b: 13.2408 ± 0.0003 Å
• c: 18.564 ± 0.0003 Å
• α: 105.738 ± 0.001°
• β: 105.857 ± 0.002°
• γ: 96.491 ± 0.002°
• Cell volume: 2924.54 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No