Information card for entry 4513944

Structure parameters

• Formula: C62 H61.5 B2 Cl0.5 F20 N O Zr
• Calculated formula: C62 H61.5 B2 Cl0.5 F20 N O Zr
• 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: 10.8416 ± 0.0002 Å
• b: 16.5385 ± 0.0003 Å
• c: 18.9008 ± 0.0003 Å
• α: 68.2519 ± 0.0009°
• β: 74.0118 ± 0.001°
• γ: 72.1388 ± 0.001°
• Cell volume: 2945.45 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No