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Information card for entry 1564380
Preview
| Coordinates | 1564380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H26 F3 Mn N5 O5 S |
|---|---|
| Calculated formula | C26 H26 F3 Mn N5 O5 S |
| SMILES | [Mn]1234([n]5cccc6cccc(N1C(=O)C[N]2(Cc1[n]3c(ccc1)C)Cc1[n]4c(ccc1)C)c56)[OH2].S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Characterization and Chemical Reactivity of Room-Temperature-Stable MnIII-alkylperoxo Complexes |
| Authors of publication | Opalade, Adedamola A.; Parham, Josh D.; Day, Victor W.; Jackson, Timothy A. |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 22.4917 ± 0.0005 Å |
| b | 10.2847 ± 0.0002 Å |
| c | 12.0025 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2776.42 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0452 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 268162 (current) | 2021-08-22 | cif/ Adding structures of 1564380, 1564381, 1564382 via cif-deposit CGI script. |
1564380.cif |
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