Information card for entry 4086911

Structure parameters

• Formula: C62 H32 B F20 O P Zr
• Calculated formula: C62 H32 B F20 O P Zr
• SMILES: [P+]1(C(O[Zr]23456789([cH]%10[cH]2[cH]3[cH]4[cH]5%10)([cH]2[cH]6[cH]7[cH]8[cH]92)c2c1cccc2)(C#Cc1ccccc1)C)(c1ccccc1)c1ccccc1.[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
• 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: 35.9058 ± 0.0012 Å
• b: 15.4285 ± 0.0005 Å
• c: 25.4582 ± 0.0008 Å
• α: 90°
• β: 132.665 ± 0.001°
• γ: 90°
• Cell volume: 10370.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0321
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No