Information card for entry 4122487

Structure parameters

• Formula: C68 H57 B F20 N O P Si Zr
• Calculated formula: C68 H57 B F20 N O P Si Zr
• SMILES: [Zr]123456789(ON([P+](C(=C1C)[Si](C)(C)C)(c1ccccc1)c1ccccc1)c1ccccc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C.[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
• Title of publication: Formation of unsaturated vicinal zr(+)/p frustrated lewis pairs by the unique 1,1-carbozirconation reactions.
• Authors of publication: Xu, Xin; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 35
• Pages of publication: 12431 - 12443
• a: 12.0999 ± 0.0002 Å
• b: 17.267 ± 0.0003 Å
• c: 17.9375 ± 0.0003 Å
• α: 82.385 ± 0.001°
• β: 80.823 ± 0.001°
• γ: 83.898 ± 0.001°
• Cell volume: 3653.15 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No