Information card for entry 4122481

Structure parameters

• Formula: C62 H42 B F30 P Si Zr
• Calculated formula: C62 H42 B F30 P Si Zr
• SMILES: [Zr]12345678(/C(=C(\P(c9c(F)c(F)c(F)c(F)c9F)c9c(F)c(F)c(F)c(F)c9F)C)[Si](C)(C)C)([c]9([c]1([c]3([c]4([c]29C)C)C)C)C)[c]1([c]6([c]7([c]8([c]51C)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: 15.4699 ± 0.0003 Å
• b: 16.5362 ± 0.0002 Å
• c: 17.1816 ± 0.0002 Å
• α: 62.033 ± 0.001°
• β: 68.595 ± 0.001°
• γ: 89.086 ± 0.001°
• Cell volume: 3549.27 ± 0.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No