Information card for entry 4127418

Structure parameters

• Formula: C31 H45 B Co N7 O2
• Calculated formula: C31 H45 B Co N7 O2
• SMILES: [Co]123(Oc4c(O1)cc(cc4C(C)(C)C)C(C)(C)C)[n]1n(c(cc1C)C)[BH](n1[n]2c(cc1C)C)n1[n]3c(cc1C)C.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: 7.7385 ± 0.0002 Å
• b: 10.0689 ± 0.0003 Å
• c: 22.2625 ± 0.0006 Å
• α: 84.589 ± 0.002°
• β: 87.358 ± 0.002°
• γ: 68.153 ± 0.003°
• Cell volume: 1602.78 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0285
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No