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Information card for entry 7705787
Preview
| Coordinates | 7705787.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H23 F6 Fe N7 O6 S2 |
|---|---|
| Calculated formula | C20 H23 F6 Fe N7 O6 S2 |
| 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 | 9.5013 ± 0.0003 Å |
| b | 11.2872 ± 0.0003 Å |
| c | 13.9411 ± 0.0004 Å |
| α | 108.709 ± 0.002° |
| β | 90.333 ± 0.002° |
| γ | 104.252 ± 0.002° |
| Cell volume | 1366.64 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0564 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.0922 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7705787.cif |
| 260758 | 2021-01-07 | cif/ Updating files of 7705784, 7705785, 7705786, 7705787 Original log message: Adding full bibliography for 7705784--7705787.cif. |
7705787.cif |
| 259398 | 2020-12-01 | cif/ Adding structures of 7705784, 7705785, 7705786, 7705787 via cif-deposit CGI script. |
7705787.cif |
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Users of the data should acknowledge the original authors of the
structural data.