Information card for entry 1558987

Structure parameters

• Formula: C79 H102.5 Cl Co F2.5 N3 O P3 Zr
• Calculated formula: C79 H102.5 Cl Co F2.5 N3 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: 12.8096 ± 0.0009 Å
• b: 17.9356 ± 0.0012 Å
• c: 18.3046 ± 0.0011 Å
• α: 86.395 ± 0.002°
• β: 72.314 ± 0.002°
• γ: 75.548 ± 0.002°
• Cell volume: 3879.5 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No