Information card for entry 4127792

Structure parameters

• Formula: C11 H27 Co N3 S2 Si
• Calculated formula: C11 H27 Co N3 S2 Si
• Title of publication: A Nonheme Thiolate-Ligated Cobalt Superoxo Complex: Synthesis and Spectroscopic Characterization, Computational Studies, and Hydrogen Atom Abstraction Reactivity.
• Authors of publication: Gordon, Jesse B.; Vilbert, Avery C.; Siegler, Maxime A.; Lancaster, Kyle M.; Moënne-Loccoz, Pierre; Goldberg, David P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 8
• Pages of publication: 3641 - 3653
• a: 7.2556 ± 0.0003 Å
• b: 12.7487 ± 0.0007 Å
• c: 18.2452 ± 0.0007 Å
• α: 90°
• β: 91.333 ± 0.004°
• γ: 90°
• Cell volume: 1687.21 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No