Information card for entry 1558988

Structure parameters

• Common name: 2HZ150
• Formula: C50 H85 Co N4 O P3 Zr
• Calculated formula: C50 H85 Co N4 O P3 Zr
• SMILES: [Zr]123([Co]([P](N1c1c(cc(cc1C)C)C)(C(C)C)C(C)C)([P](N2c1c(cc(cc1C)C)C)(C(C)C)C(C)C)([P](N3c1c(cc(cc1C)C)C)(C(C)C)C(C)C)C#[N]C(C)(C)C)O
• 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: 36.531 ± 0.002 Å
• b: 17.8638 ± 0.0012 Å
• c: 23.9107 ± 0.0014 Å
• α: 90°
• β: 108.239 ± 0.004°
• γ: 90°
• Cell volume: 14819.8 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1682
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.2414
• Weighted residual factors for all reflections included in the refinement: 0.2879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No