Information card for entry 4513945

Structure parameters

• Formula: C60 H51 B F20 N2 O Zr
• Calculated formula: C60 H51 B F20 N2 O Zr
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Zr]16782345([c]2([c]1([c]6([c]7([c]82C)C)C)C)C)([n]1ccc(cc1)N(C)C)Oc1c(cc(cc1C)C)C)C)C)C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• 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: 17.1305 ± 0.0006 Å
• b: 10.7085 ± 0.0004 Å
• c: 29.9187 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5488.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No