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Information card for entry 4309344
Preview
| Coordinates | 4309344.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H46 Fe N5 O4 P2 S2 |
|---|---|
| Calculated formula | C52 H46 Fe N5 O4 P2 S2 |
| SMILES | [Fe](Sc1ccccc1NC(=O)C)(Sc1ccccc1NC(=O)C)(N=O)N=O.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Dinitrosyl Iron Complexes (DNICs) [L2Fe(NO)2]- (L = Thiolate): Interconversion among {Fe(NO)2}9 DNICs, {Fe(NO)2}10 DNICs, and [2Fe-2S] Clusters, and the Critical Role of the Thiolate Ligands in Regulating NO Release of DNICs |
| Authors of publication | Fu-Te Tsai; Show-Jen Chiou; Ming-Che Tsai; Ming-Li Tsai; Hsiao-Wen Huang; Ming-Hsi Chiang; Wen-Feng Liaw |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 5872 - 5881 |
| a | 9.3075 ± 0.0004 Å |
| b | 14.883 ± 0.0007 Å |
| c | 35.2742 ± 0.0016 Å |
| α | 90° |
| β | 90.663 ± 0.001° |
| γ | 90° |
| Cell volume | 4886 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0839 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179131 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/93. |
4309344.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309344.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309344.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309344.cif |
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