Information card for entry 7125821

Structure parameters

• Formula: C108 H59 B2 Cl5 F40 Zr3
• Calculated formula: C108 H58 B2 Cl5 F40 Zr3
• Title of publication: H₂ activation by zirconaziridinium ions: σ-bond metathesis versus frustrated Lewis pair reactivity.
• Authors of publication: Budzelaar, Peter H. M.; Hughes, David L.; Bochmann, Manfred; Macchioni, Alceo; Rocchigiani, Luca
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 17
• Pages of publication: 2542 - 2545
• a: 20.8992 ± 0.0003 Å
• b: 15.4821 ± 0.0002 Å
• c: 30.637 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9913 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No