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Information card for entry 7705785
Preview
| Coordinates | 7705785.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H23 F6 Fe N7 O6 S2 |
|---|---|
| Calculated formula | C22 H23 F6 Fe N7 O6 S2 |
| SMILES | [Fe]123([N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3c[nH]c1)([N]#CC)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Nonheme iron-thiolate complexes as structural models of sulfoxide synthase active sites. |
| Authors of publication | Ekanayake, Danushka M.; Fischer, Anne A.; Elwood, Maya E.; Guzek, Alexandra M.; Lindeman, Sergey V.; Popescu, Codrina V.; Fiedler, Adam T. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2020 |
| Journal volume | 49 |
| Journal issue | 48 |
| Pages of publication | 17745 - 17757 |
| a | 18.4246 ± 0.0003 Å |
| b | 10.08864 ± 0.00008 Å |
| c | 16.8017 ± 0.0003 Å |
| α | 90° |
| β | 109.973 ± 0.0018° |
| γ | 90° |
| Cell volume | 2935.24 ± 0.08 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 7 |
| 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 | 0.0691 |
| Residual factor for significantly intense reflections | 0.0654 |
| Weighted residual factors for significantly intense reflections | 0.1401 |
| Weighted residual factors for all reflections included in the refinement | 0.1423 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7705785.cif |
| 260758 | 2021-01-07 | cif/ Updating files of 7705784, 7705785, 7705786, 7705787 Original log message: Adding full bibliography for 7705784--7705787.cif. |
7705785.cif |
| 259398 | 2020-12-01 | cif/ Adding structures of 7705784, 7705785, 7705786, 7705787 via cif-deposit CGI script. |
7705785.cif |
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Users of the data should acknowledge the original authors of the
structural data.