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Information card for entry 1564382
Preview
| Coordinates | 1564382.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H25 F3 Mn N5 O5 S |
|---|---|
| Calculated formula | C26 H25 F3 Mn N5 O5 S |
| SMILES | [Mn]1234(O)[n]5cccc6cccc(N1C(=O)C[N]2(Cc1[n]3c(ccc1)C)Cc1[n]4c(ccc1)C)c56.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 | 22.7367 ± 0.0009 Å |
| b | 10.226 ± 0.0004 Å |
| c | 11.5888 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2694.46 ± 0.18 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 | 0.0659 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1696 |
| Weighted residual factors for all reflections included in the refinement | 0.1757 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.162 |
| 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. |
1564382.cif |
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