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Information card for entry 4112426
Preview
| Coordinates | 4112426.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1(MeCN) |
|---|---|
| Formula | C60 H85 Fe2 N5 S |
| Calculated formula | C60 H85 Fe2 N5 S |
| SMILES | [Fe]1(S[Fe]2N(c3c(cccc3C(C)C)C(C)C)C(=CC(=[N]2c2c(cccc2C(C)C)C(C)C)C)C)([N](c2c(cccc2C(C)C)C(C)C)=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)[N]#CC |
| 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 | 8.926 ± 0.0006 Å |
| b | 13.2286 ± 0.0009 Å |
| c | 13.8214 ± 0.001 Å |
| α | 87.708 ± 0.001° |
| β | 80.563 ± 0.001° |
| γ | 78.737 ± 0.001° |
| Cell volume | 1578.86 ± 0.19 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0837 |
| Residual factor for significantly intense reflections | 0.0668 |
| Weighted residual factors for significantly intense reflections | 0.1799 |
| Weighted residual factors for all reflections included in the refinement | 0.2005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| 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. |
4112426.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. |
4112426.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112426.cif |
| 64815 | 2012-08-24 | cif/ Adding structures of 4112426 via cif-deposit CGI script. |
4112426.cif |
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Users of the data should acknowledge the original authors of the
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