Information card for entry 4107106

Structure parameters

• Formula: C67 H64 B Cl F21 O P Zr
• Calculated formula: C67 H64 B Cl F21 O 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: 10.7652 ± 0.0012 Å
• b: 16.937 ± 0.0017 Å
• c: 17.8214 ± 0.0019 Å
• α: 93.034 ± 0.006°
• β: 102.341 ± 0.006°
• γ: 95.1 ± 0.006°
• Cell volume: 3153.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1401
• Residual factor for significantly intense reflections: 0.129
• Weighted residual factors for significantly intense reflections: 0.2918
• Weighted residual factors for all reflections included in the refinement: 0.298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No