Information card for entry 4106248

Structure parameters

• Formula: C48 H34 B F20 Hf O P
• Calculated formula: C48 H32 B F20 Hf O P
• SMILES: [Hf]123456789([P](c%10c(O1)cccc%10)(C(C)(C)C)C(C)(C)C)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91.c1(c(c(c(c(c1F)F)F)F)F)[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
• 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: 11.3507 ± 0.0004 Å
• b: 17.6657 ± 0.0006 Å
• c: 22.8335 ± 0.0008 Å
• α: 90°
• β: 103.391 ± 0.001°
• γ: 90°
• Cell volume: 4454 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0231
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No