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Information card for entry 4119205
Preview
| Coordinates | 4119205.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C70 H61 F3 Mn3 N7 O17 S Sc |
|---|---|
| Calculated formula | C70 H61 F3 Mn3 N7 O17 S Sc |
| Title of publication | Oxygen Atom Transfer and Oxidative Water Incorporation in Cuboidal Mn3MOn Complexes Based on Synthetic, Isotopic Labeling, and Computational Studies |
| Authors of publication | Jacob S. Kanady; Jose L. Mendoza-Cortes; Emily Y. Tsui; Robert J. Nielsen; William A. Goddard; Theodor Agapie |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 1073 - 1082 |
| a | 13.716 ± 0.0007 Å |
| b | 15.8986 ± 0.0007 Å |
| c | 16.3736 ± 0.0008 Å |
| α | 73.25 ± 0.002° |
| β | 84.41 ± 0.003° |
| γ | 72.393 ± 0.002° |
| Cell volume | 3258.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0855 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1091 |
| Weighted residual factors for all reflections included in the refinement | 0.122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.27 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4119205.cif |
| 178963 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/92. |
4119205.cif |
| 103276 | 2014-02-27 | cif/ Adding structures of 4119205 via cif-deposit CGI script. |
4119205.cif |
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Users of the data should acknowledge the original authors of the
structural data.