Information card for entry 4086916

Structure parameters

• Formula: C59 H29 B F20 N P S Zr
• Calculated formula: C59 H29 B F20 N P S Zr
• SMILES: [Zr]123456789(SC(=Nc%10ccccc%10)[P+](c%10c9cccc%10)(c9ccccc9)c9ccccc9)([cH]9[cH]3[cH]4[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81.[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: 31.8669 ± 0.0005 Å
• b: 10.3393 ± 0.0002 Å
• c: 33.7492 ± 0.0005 Å
• α: 90°
• β: 107.608 ± 0.001°
• γ: 90°
• Cell volume: 10598.8 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.085
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No