Information card for entry 4106247

Structure parameters

• Formula: C61 H64 B2 F20 N O P Zr
• Calculated formula: C61 H64 B2 F20 N O P Zr
• SMILES: [Zr]12345678(Oc9ccccc9P(C(C)(C)C)C(C)(C)C)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)[H][BH2][N](C)(C)C.c1(c(F)c(F)c(F)c(F)c1F)[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
• Title of publication: Frustrated Lewis Pairs beyond the Main Group: Cationic Zirconocene-Phosphinoaryloxide Complexes and Their Application in Catalytic Dehydrogenation of Amine Boranes
• Authors of publication: Andy M. Chapman; Mairi F. Haddow; Duncan F. Wass
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8826 - 8829
• a: 10.7432 ± 0.0018 Å
• b: 15.051 ± 0.003 Å
• c: 18.839 ± 0.003 Å
• α: 102.193 ± 0.005°
• β: 98.131 ± 0.005°
• γ: 93.585 ± 0.005°
• Cell volume: 2934.1 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No