Information card for entry 4127416

Structure parameters

• Formula: C35 H53 B Co N10 O
• Calculated formula: C35 H53 B Co N10 O
• SMILES: [Co]123(Oc4c([NH2]3)cc(cc4C(C)(C)C)C(C)(C)C)[n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C.N#CC.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: 7.63615 ± 0.00004 Å
• b: 18.95826 ± 0.00009 Å
• c: 26.67111 ± 0.00012 Å
• α: 90°
• β: 96.6314 ± 0.0004°
• γ: 90°
• Cell volume: 3835.29 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No