Information card for entry 4086908

Structure parameters

• Formula: C29 H27 P Zr
• Calculated formula: C29 H27 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: 9.8792 ± 0.0002 Å
• b: 16.8405 ± 0.0004 Å
• c: 14.5041 ± 0.0003 Å
• α: 90°
• β: 103.473 ± 0.003°
• γ: 90°
• Cell volume: 2346.65 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No