Information card for entry 4129993

Structure parameters

• Formula: C59 H46 B Cl F20 O Zr
• Calculated formula: C59 H46 B Cl F20 O 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: 14.7527 ± 0.0003 Å
• b: 18.8854 ± 0.0004 Å
• c: 19.4012 ± 0.0004 Å
• α: 90°
• β: 93.297 ± 0.001°
• γ: 90°
• Cell volume: 5396.43 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0766
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No