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Information card for entry 4112427
Preview
| Coordinates | 4112427.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1(H2NNHMe)2 |
|---|---|
| Formula | C60 H94 Fe2 N8 S |
| Calculated formula | C60 H94 Fe2 N8 S |
| SMILES | [Fe]1(S[Fe]2(N(C(=CC(=[N]2c2c(C(C)C)cccc2C(C)C)C)C)c2c(C(C)C)cccc2C(C)C)[NH2]NC)([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(C(C)C)cccc1C(C)C)[NH2]NC |
| 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 | 14.7025 ± 0.0013 Å |
| b | 16.3018 ± 0.0014 Å |
| c | 25.56 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6126.1 ± 0.9 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0613 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| 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. |
4112427.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. |
4112427.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112427.cif |
| 64816 | 2012-08-24 | cif/ Adding structures of 4112427 via cif-deposit CGI script. |
4112427.cif |
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