Information card for entry 4129995

Structure parameters

• Formula: C53 H34 B Cl F20 O2 Zr
• Calculated formula: C53 H34 B Cl F20 O2 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: 13.3376 ± 0.0002 Å
• b: 13.821 ± 0.0003 Å
• c: 14.9684 ± 0.0003 Å
• α: 74.9625 ± 0.0009°
• β: 66.3765 ± 0.0008°
• γ: 89.8892 ± 0.0009°
• Cell volume: 2425.17 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0319
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No