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Information card for entry 4127417
Preview
| Coordinates | 4127417.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 O<sub>2</sub>. |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4127417.cif |
| 220691 | 2019-11-02 | cif/ Adding structures of 4127414, 4127415, 4127416, 4127417, 4127418 via cif-deposit CGI script. |
4127417.cif |
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Users of the data should acknowledge the original authors of the
structural data.