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Information card for entry 4103592
Preview
| Coordinates | 4103592.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 09046b |
|---|---|
| Formula | C26 H42 Fe N4 O4 S2 |
| Calculated formula | C26 H42 Fe N4 O4 S2 |
| SMILES | [Fe]123([N]4(CCC[N]1(CC[N]2(CCC[N]3(CC4)C)C)C)C)OS(=O)c1ccccc1.S(=O)([O-])c1ccccc1 |
| Title of publication | Sulfur versus Iron Oxidation in an Iron-Thiolate Model Complex |
| Authors of publication | Aidan R. McDonald; Michael R. Bukowski; Erik R. Farquhar; Timothy A. Jackson; Kevin D. Koehntop; Mi Sook Seo; Raymond F. De Hont; Audria Stubna; Jason A. Halfen; Eckard Münck; Wonwoo Nam; Lawrence Que |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 17118 - 17129 |
| a | 8.8119 ± 0.0014 Å |
| b | 12.913 ± 0.002 Å |
| c | 24.946 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2838.6 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0765 |
| Weighted residual factors for all reflections included in the refinement | 0.0798 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103592.cif |
| 178781 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/35. |
4103592.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103592.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103592.cif |
| 26625 | 2011-09-24 | ../uploads/cif-deposit/cod/cif Adding structures of 4103592 via cif-deposit CGI script. |
4103592.cif |
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