Information card for entry 4110484

Structure parameters

• Formula: C60 H62 B Cl F20 N O2 P Ti
• Calculated formula: C60 H62 B Cl F20 N O2 P Ti
• SMILES: [Ti]1234([O]5CCCC5)(N=P(C(C)(C)C)(C(C)(C)C)C(C)(C)C)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)c1c(Cl)cccc1.Fc1c(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.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: 12.165 ± 0.002 Å
• b: 14.823 ± 0.003 Å
• c: 17.749 ± 0.003 Å
• α: 71.616 ± 0.015°
• β: 77.542 ± 0.012°
• γ: 84.788 ± 0.008°
• Cell volume: 2964.8 ± 1 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: 0.1365
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No