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Information card for entry 4121547
Preview
| Coordinates | 4121547.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H30 F6 Fe N6 O6 S2 |
|---|---|
| Calculated formula | C23 H30 F6 Fe N6 O6 S2 |
| SMILES | [Fe]1234([n]5ccccc5C[N]51CC[N]2(C)CC[N]3(CC5)Cc1[n]4cccc1)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Triggering the Generation of an Iron(IV)-Oxo Compound and Its Reactivity toward Sulfides by Ru(II) Photocatalysis. |
| Authors of publication | Company, Anna; Sabenya, Gerard; González-Béjar, María; Gómez, Laura; Clémancey, Martin; Blondin, Geneviève; Jasniewski, Andrew J.; Puri, Mayank; Browne, Wesley R.; Latour, Jean-Marc; Que, Jr, Lawrence; Costas, Miquel; Pérez-Prieto, Julia; Lloret-Fillol, Julio |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 12 |
| Pages of publication | 4624 - 4633 |
| a | 11.183 ± 0.005 Å |
| b | 16.059 ± 0.008 Å |
| c | 17.358 ± 0.008 Å |
| α | 70.642 ± 0.008° |
| β | 88.41 ± 0.009° |
| γ | 86.803 ± 0.009° |
| Cell volume | 2936 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.077 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1227 |
| Weighted residual factors for all reflections included in the refinement | 0.1429 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4121547.cif |
| 179017 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15. |
4121547.cif |
| 108231 | 2014-03-29 | cif/ Adding structures of 4121547 via cif-deposit CGI script. |
4121547.cif |
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