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Information card for entry 4129720
Preview
| Coordinates | 4129720.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H34 Cl2 Fe N5 O10 |
|---|---|
| Calculated formula | C19 H34 Cl2 Fe N5 O10 |
| Title of publication | Trapping a Highly Reactive Nonheme Iron Intermediate That Oxygenates Strong C-H Bonds with Stereoretention. |
| Authors of publication | Serrano-Plana, Joan; Oloo, Williamson N.; Acosta-Rueda, Laura; Meier, Katlyn K.; Verdejo, Begoña; García-España, Enrique; Basallote, Manuel G.; Münck, Eckard; Que, Jr, Lawrence; Company, Anna; Costas, Miquel |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 50 |
| Pages of publication | 15833 - 15842 |
| a | 12.875 ± 0.004 Å |
| b | 10.538 ± 0.003 Å |
| c | 21.741 ± 0.007 Å |
| α | 90° |
| β | 93.329 ± 0.006° |
| γ | 90° |
| Cell volume | 2944.8 ± 1.6 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.21 |
| Residual factor for significantly intense reflections | 0.1179 |
| Weighted residual factors for significantly intense reflections | 0.3203 |
| Weighted residual factors for all reflections included in the refinement | 0.3844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
4129720.cif |
| 240388 | 2019-11-25 | cif/ Adding structures of 4129720 via cif-deposit CGI script. |
4129720.cif |
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Users of the data should acknowledge the original authors of the
structural data.