Information card for entry 4107100

Structure parameters

• Formula: C59 H52 B F20 O3 P Zr
• Calculated formula: C59 H52 B F20 O3 P Zr
• Title of publication: Frustrated Lewis Pairs beyond the Main Group: Synthesis, Reactivity, and Small Molecule Activation with Cationic Zirconocene-Phosphinoaryloxide Complexes
• 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: 18463 - 18478
• a: 10.4215 ± 0.0015 Å
• b: 15.429 ± 0.002 Å
• c: 17.406 ± 0.003 Å
• α: 90.117 ± 0.007°
• β: 89.619 ± 0.007°
• γ: 93.56 ± 0.007°
• Cell volume: 2793.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No