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Information card for entry 4129960
Preview
| Coordinates | 4129960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C95 H83 Cl4 F3 Fe4 N12 O10 S |
|---|---|
| Calculated formula | C95 H83 Cl4 F3 Fe4 N12 O10 S |
| Title of publication | Intramolecular C-H and C-F Bond Oxygenation Mediated by a Putative Terminal Oxo Species in Tetranuclear Iron Complexes. |
| Authors of publication | de Ruiter, Graham; Thompson, Niklas B.; Takase, Michael K.; Agapie, Theodor |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 5 |
| Pages of publication | 1486 - 1489 |
| a | 17.22 ± 0.0005 Å |
| b | 26.3779 ± 0.0009 Å |
| c | 19.6922 ± 0.0006 Å |
| α | 90° |
| β | 99.724 ± 0.001° |
| γ | 90° |
| Cell volume | 8816.2 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 8 |
| 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 | 0.1008 |
| Residual factor for significantly intense reflections | 0.0683 |
| Weighted residual factors for significantly intense reflections | 0.1774 |
| Weighted residual factors for all reflections included in the refinement | 0.1968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4129960.cif |
| 240575 | 2019-11-25 | cif/ Adding structures of 4129959, 4129960, 4129961, 4129962, 4129963 via cif-deposit CGI script. |
4129960.cif |
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Users of the data should acknowledge the original authors of the
structural data.