Information card for entry 4513943

Structure parameters

• Formula: C55 H51 B2 F20 N O Zr
• Calculated formula: C55 H51 B2 F20 N O 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)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]18C)C)C)C)C.[NH](C)(C)[BH3]
• Title of publication: Catalytic Dehydrocoupling of Amine‒Boranes using Cationic Zirconium(IV)‒Phosphine Frustrated Lewis Pairs
• Authors of publication: Metters, Owen J.; Flynn, Stephanie R.; Dowds, Christiana K.; Sparkes, Hazel A.; Manners, Ian; Wass, Duncan F.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 6601
• a: 10.6797 ± 0.0004 Å
• b: 38.6444 ± 0.0013 Å
• c: 25.5186 ± 0.001 Å
• α: 90°
• β: 94.5702 ± 0.0018°
• γ: 90°
• Cell volume: 10498.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1218
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No