Information card for entry 4086918

Structure parameters

• Formula: C61 H30 B F20 O P Zr
• Calculated formula: C61 H30 B F20 O P Zr
• Title of publication: Frustrated Lewis Pair vs Metal‒Carbon σ-Bond Insertion Chemistry at an o-Phenylene-Bridged Cp2Zr+/PPh2 System
• Authors of publication: Jian, Zhongbao; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 2
• Pages of publication: 424
• a: 17.8392 ± 0.0003 Å
• b: 15.5912 ± 0.0002 Å
• c: 22.7766 ± 0.0004 Å
• α: 90°
• β: 108.677 ± 0.001°
• γ: 90°
• Cell volume: 6001.35 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.0908
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No