Information card for entry 4086915

Structure parameters

• Formula: C59 H29 B F20 N O P Zr
• Calculated formula: C59 H29 B F20 N O P Zr
• SMILES: [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.C\1(=N/c2ccccc2)O[Zr]23456789([cH]%10[cH]2[cH]3[cH]4[cH]5%10)([cH]2[cH]9[cH]8[cH]7[cH]62)c2c([P+]1(c1ccccc1)c1ccccc1)cccc2
• 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: 31.642 ± 0.002 Å
• b: 10.2351 ± 0.0007 Å
• c: 33.722 ± 0.002 Å
• α: 90°
• β: 109.339 ± 0.002°
• γ: 90°
• Cell volume: 10305 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No