Information card for entry 4129994

Structure parameters

• Formula: C60 H56 B F20 O3 P Zr
• Calculated formula: C60 H56 B F20 O3 P Zr
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[Zr]12345678(Oc9c(cc(cc9C)C)C)(OC(=O)[P+](CC)(CC)CC)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
• 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: 9.9785 ± 0.0003 Å
• b: 31.1578 ± 0.0009 Å
• c: 10.1034 ± 0.0003 Å
• α: 90°
• β: 113.626 ± 0.0015°
• γ: 90°
• Cell volume: 2877.95 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No