Information card for entry 1558986

Structure parameters

• Formula: C82 H96.99 B Co F24 I0.01 N4 O P3 Zr
• Calculated formula: C82 H96.9957 B Co F24 I0.0043 N4 O0.9957 P3 Zr
• Title of publication: Redox chemistry and H-atom abstraction reactivity of a terminal zirconium(IV) oxo compound mediated by an appended cobalt(I) center
• Authors of publication: Thomas, Christine M.; Zhang, Hongtu; Hatzis, Gregory P.; Moore, Curtis; Dickie, Diane Amanda
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 13.4865 ± 0.0008 Å
• b: 15.0867 ± 0.0009 Å
• c: 24.2764 ± 0.0014 Å
• α: 73.132 ± 0.002°
• β: 81.938 ± 0.002°
• γ: 89.151 ± 0.002°
• Cell volume: 4678.5 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No