Information card for entry 4110485

Structure parameters

• Formula: C60 H62 B Br F20 N O2 P Ti
• Calculated formula: C60.002 H62 B Br F20 N O2.001 P Ti
• SMILES: Brc1c([Ti]2345([O]6CCCC6)(N=P(C(C)(C)C)(C(C)(C)C)C(C)(C)C)[c]6([c]2([c]3([c]4([c]56C)C)C)C)C)cccc1.c1(c(c(c(c(c1F)F)F)F)F)[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.O1CCCC1
• Title of publication: Competitive ArC-H and ArC-X (X = Cl, Br) Activation in Halobenzenes at Cationic Titanium Centers
• Authors of publication: Kuangbiao Ma; Warren E. Piers; Masood Parvez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 3303 - 3312
• a: 12.244 ± 0.002 Å
• b: 14.765 ± 0.002 Å
• c: 17.718 ± 0.003 Å
• α: 71.772 ± 0.007°
• β: 77.525 ± 0.006°
• γ: 84.712 ± 0.007°
• Cell volume: 2969.5 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.2055
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No