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Information card for entry 4125726
Preview
| Coordinates | 4125726.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H33 Cl Mn N5 O6.5 |
|---|---|
| Calculated formula | C28 H33 Cl Mn N5 O6.5 |
| SMILES | [Mn]12345Oc6ccc(cc6C[N]2(Cc2[n]1cccc2)CC[N]3(Cc1[n]4cccc1)Cc1[n]5cccc1)C.Cl(=O)(=O)(=O)[O-].O.O |
| Title of publication | Switching between Inner- and Outer-Sphere PCET Mechanisms of Small-Molecule Activation: Superoxide Dismutation and Oxygen/Superoxide Reduction Reactivity Deriving from the Same Manganese Complex. |
| Authors of publication | Kenkel, Isabell; Franke, Alicja; Dürr, Maximilian; Zahl, Achim; Dücker-Benfer, Carlos; Langer, Jens; Filipović, Milos R; Yu, Meng; Puchta, Ralph; Fiedler, Stephanie R.; Shores, Matthew P.; Goldsmith, Christian R.; Ivanović-Burmazović, Ivana |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 4 |
| Pages of publication | 1472 - 1484 |
| a | 9.5946 ± 0.0003 Å |
| b | 16.4468 ± 0.0005 Å |
| c | 18.9308 ± 0.0006 Å |
| α | 98.641 ± 0.003° |
| β | 104.363 ± 0.003° |
| γ | 90.039 ± 0.002° |
| Cell volume | 2858.82 ± 0.16 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0476 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4125726.cif |
| 193105 | 2017-03-04 | cif/ Adding structures of 4125726 via cif-deposit CGI script. |
4125726.cif |
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Users of the data should acknowledge the original authors of the
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