Information card for entry 4127417

Structure parameters

• Formula: C33 H49 B Co N9 O3
• Calculated formula: C33 H49 B Co N9 O3
• SMILES: [Co]1234(OC5(OO1)C(C=C(C=C5C(C)(C)C)C(C)(C)C)=[NH]4)[n]1n(c(cc1C)C)[BH](n1[n]2c(cc1C)C)n1[n]3c(cc1C)C.N#CC.N#CC
• Title of publication: Cobalt Superoxo and Alkylperoxo Complexes Derived from Reaction of Ring-Cleaving Dioxygenase Models with O₂.
• Authors of publication: Kumar, Praveen; Lindeman, Sergey V.; Fiedler, Adam T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 28
• Pages of publication: 10984 - 10987
• a: 9.6841 ± 0.0003 Å
• b: 9.7745 ± 0.0003 Å
• c: 20.6176 ± 0.0006 Å
• α: 87.688 ± 0.002°
• β: 87.32 ± 0.002°
• γ: 66.582 ± 0.003°
• Cell volume: 1788.39 ± 0.1 ų
• Cell temperature: 100.05 ± 0.1 K
• Ambient diffraction temperature: 100.05 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No