Information card for entry 4086914

Structure parameters

• Formula: C55 H27.5 B Br0.5 Cl F20 P Zr
• Calculated formula: C55 H27.5 B Br0.5 Cl F20 P Zr
• SMILES: [Zr]12345678(Cl)([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)c1c([PH+](c2ccccc2)c2ccccc2)cccc1.[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.Brc1ccccc1
• 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: 19.7855 ± 0.001 Å
• b: 16.5114 ± 0.0007 Å
• c: 16.8379 ± 0.0009 Å
• α: 90°
• β: 114.612 ± 0.002°
• γ: 90°
• Cell volume: 5001 ± 0.4 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No