Information card for entry 4106245

Structure parameters

• Formula: C48 H32 B F20 O P Zr
• Calculated formula: C48 H32 B F20 O P Zr
• SMILES: [B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.[cH]12[cH]3[cH]4[cH]5[cH]1[Zr]167892345([cH]2[cH]1[cH]6[cH]7[cH]82)Oc1ccccc1[P]9(C(C)(C)C)C(C)(C)C
• 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: 26.2357 ± 0.0008 Å
• b: 10.3821 ± 0.0003 Å
• c: 16.5816 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4516.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0597
• 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