Information card for entry 4129997

Structure parameters

• Formula: C79 H62 B F20 O P Zr
• Calculated formula: C79 H62 B F20 O P Zr
• Title of publication: Small Molecule Activation by Intermolecular Zr(IV)-Phosphine Frustrated Lewis Pairs.
• Authors of publication: Metters, Owen J.; Forrest, Sebastian J. K.; Sparkes, Hazel A.; Manners, Ian; Wass, Duncan F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 6
• Pages of publication: 1994 - 2003
• a: 12.6964 ± 0.0004 Å
• b: 15.2765 ± 0.0005 Å
• c: 19.25 ± 0.0006 Å
• α: 73.594 ± 0.002°
• β: 74.388 ± 0.002°
• γ: 82.392 ± 0.002°
• Cell volume: 3443.1 ± 0.2 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: 0.0894
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No