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Information card for entry 4125510
Preview
| Coordinates | 4125510.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H40 Cl Mn N5 O11 |
|---|---|
| Calculated formula | C30 H40 Cl Mn N5 O11 |
| 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 | 9.1273 ± 0.0002 Å |
| b | 21.7763 ± 0.0006 Å |
| c | 17.9055 ± 0.0006 Å |
| α | 90° |
| β | 91.652 ± 0.003° |
| γ | 90° |
| Cell volume | 3557.4 ± 0.17 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0595 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1309 |
| Weighted residual factors for all reflections included in the refinement | 0.1377 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193500 (current) | 2017-03-04 | cif/ Updating files of 4125510 Original log message: Adding full bibliography for 4125510.cif. |
4125510.cif |
| 192564 | 2017-03-01 | cif/ Adding structures of 4125510 via cif-deposit CGI script. |
4125510.cif |
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Users of the data should acknowledge the original authors of the
structural data.