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Information card for entry 4304503
Preview
| Coordinates | 4304503.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H32 Cl2 Fe N6 Na O8 |
|---|---|
| Calculated formula | C19 H32 Cl2 Fe N6 Na O8 |
| SMILES | [Fe](N=O)(N=O)(n1ccnc1)n1cncc1.ClCCl.[Na]1234[O]5CC[O]1CC[O]2CC[O]3CCOCC[O]4CC5 |
| Title of publication | New Members of a Class of Dinitrosyliron Complexes (DNICs): Interconversion and Spectroscopic Discrimination of the Anionic {Fe(NO)2}9[(NO)2Fe(C3H3N2)2]- and [(NO)2Fe(C3H3N2)(SR)]- (C3H3N2= Deprotonated Imidazole; R =tBu, Et, Ph) |
| Authors of publication | Hsiao-Wen Huang; Chih-Chin Tsou; Ting-Shen Kuo; Wen-Feng Liaw |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 2196 - 2204 |
| a | 13.3352 ± 0.0003 Å |
| b | 20.2099 ± 0.0005 Å |
| c | 21.6219 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5827.2 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P c a b |
| Hall space group symbol | -P 2bc 2ac |
| Residual factor for all reflections | 0.0867 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1254 |
| Weighted residual factors for all reflections included in the refinement | 0.1673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4304503.cif |
| 179083 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/45. |
4304503.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4304503.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4304503.cif |
| 1163 | 2010-05-11 | cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition. | 4304503.cif |
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