Information card for entry 4122484

Structure parameters

• Formula: C62 H52 B F20 O P Si Zr
• Calculated formula: C62 H52 B F20 O P Si Zr
• SMILES: [Zr]123456789([O]=P(C(=C1C)[Si](C)(C)C)(c1ccccc1)c1ccccc1)([c]1([c]5([c]4([c]3([c]21C)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: 16.2626 ± 0.0001 Å
• b: 18.8643 ± 0.0002 Å
• c: 19.8286 ± 0.0003 Å
• α: 90°
• β: 105.342 ± 0.001°
• γ: 90°
• Cell volume: 5866.29 ± 0.12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No