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Information card for entry 4112425
Preview
| Coordinates | 4112425.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | holjv21 |
|---|---|
| Chemical name | bis(diketiminate)mu-sulfidodiiron(ii) |
| Formula | C58 H82 Fe2 N4 S |
| Calculated formula | C58 H82 Fe2 N4 S |
| Title of publication | A Sulfido-Bridged Diiron(II) Compound and Its Reactions with Nitrogenase-Relevant Substrates |
| Authors of publication | Javier Vela; Sebastian Stoian; Christine J. Flaschenriem; Eckard Münck; Patrick L. Holland |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 4522 - 4523 |
| a | 9.1867 ± 0.0004 Å |
| b | 13.3083 ± 0.0006 Å |
| c | 13.6383 ± 0.0007 Å |
| α | 87.887 ± 0.001° |
| β | 78.346 ± 0.001° |
| γ | 77.745 ± 0.001° |
| Cell volume | 1595.79 ± 0.13 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0828 |
| Residual factor for significantly intense reflections | 0.075 |
| Weighted residual factors for significantly intense reflections | 0.2165 |
| Weighted residual factors for all reflections included in the refinement | 0.2233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4112425.cif |
| 178895 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/24. |
4112425.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112425.cif |
| 64814 | 2012-08-24 | cif/ Adding structures of 4112425 via cif-deposit CGI script. |
4112425.cif |
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Users of the data should acknowledge the original authors of the
structural data.