Information card for entry 4122490

Structure parameters

• Formula: C78 H77 B F20 N O P S Si Zr
• Calculated formula: C78 H77 B F20 N O P S Si Zr
• 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: 12.2824 ± 0.0002 Å
• b: 17.4197 ± 0.0003 Å
• c: 18.0458 ± 0.0004 Å
• α: 81.278 ± 0.001°
• β: 81.595 ± 0.001°
• γ: 84.991 ± 0.002°
• Cell volume: 3766.97 ± 0.12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No