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Information card for entry 7112242
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| Coordinates | Coordinates are not available: file is not found. |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H14 Fe N2 |
|---|---|
| Calculated formula | C15 H14 Fe N2 |
| SMILES | [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81/N=C/c1[nH]ccc1 |
| Title of publication | Intramolecular electron transfer between molybdenum and iron mimicking bacterial sulphite dehydrogenase |
| Authors of publication | Kristina Huttinger; Christoph Forster; Katja Heinze |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 4285 |
| a | 11.5135 ± 0.0004 Å |
| b | 9.2502 ± 0.0003 Å |
| c | 23.8167 ± 0.0009 Å |
| α | 90° |
| β | 100.173 ± 0.001° |
| γ | 90° |
| Cell volume | 2496.65 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0665 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0695 |
| Weighted residual factors for all reflections included in the refinement | 0.0756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.898 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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