Information card for entry 4129996

Structure parameters

• Formula: C63 H54 B Cl F20 O2 Zr
• Calculated formula: C63 H54 B Cl F20 O2 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)([O]9CCCC9)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.Clc1ccccc1
• 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: 10.6322 ± 0.0002 Å
• b: 31.07 ± 0.0008 Å
• c: 17.1127 ± 0.0004 Å
• α: 90°
• β: 96.56 ± 0.001°
• γ: 90°
• Cell volume: 5616 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No