Information card for entry 1558984

Structure parameters

• Formula: C87 H114 Co F3 N4 O P3 Zr
• Calculated formula: C87 H114 Co F3 N4 O 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: 20.3878 ± 0.0008 Å
• b: 20.3878 ± 0.0008 Å
• c: 16.4288 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5913.9 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No