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Information card for entry 4124237
Preview
| Coordinates | 4124237.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H31 F6 Mn N6 O8 S2 |
|---|---|
| Calculated formula | C31 H31 F6 Mn N6 O8 S2 |
| SMILES | c12C[N]34CC[N]56Cc7cccc[n]7[Mn]46([N]#CC)([n]2cccc1)([n]1ccccc1C3)Oc1c(cc(cc1)O)C5.C(F)(F)(F)S(=O)(=O)[O-].S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Correction to "A Mononuclear Manganese(II) Complex Demonstrates a Strategy To Simultaneously Image and Treat Oxidative Stress". |
| Authors of publication | Yu, Meng; Ambrose, Stephen L.; Whaley, Zachary L.; Fan, Sanjun; Gorden, John D.; Beyers, Ronald J.; Schwartz, Dean D.; Goldsmith, Christian R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 28 |
| Pages of publication | 9195 |
| a | 13.0864 ± 0.0001 Å |
| b | 19.3897 ± 0.0002 Å |
| c | 14.4296 ± 0.0001 Å |
| α | 90° |
| β | 96.126 ± 0.001° |
| γ | 90° |
| Cell volume | 3640.48 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1232 |
| Residual factor for significantly intense reflections | 0.1098 |
| Weighted residual factors for significantly intense reflections | 0.303 |
| Weighted residual factors for all reflections included in the refinement | 0.3183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54178 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. |
4124237.cif |
| 152753 | 2015-08-04 | cif/ Adding structures of 4124237 via cif-deposit CGI script. |
4124237.cif |
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structural data.