Information card for entry 4086909

Structure parameters

• Formula: C56 H32 B F20 O P Zr
• Calculated formula: C56 H32 B F20 O P Zr
• SMILES: [Zr]12345678([O]9CCCC9)([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]8[cH]7[cH]6[cH]51)c1c(P(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
• 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: 8.2924 ± 0.0002 Å
• b: 18.2221 ± 0.0004 Å
• c: 33.1878 ± 0.0008 Å
• α: 90°
• β: 92.805 ± 0.001°
• γ: 90°
• Cell volume: 5008.8 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.0924
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No