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Information card for entry 7048568
Preview
| Coordinates | 7048568.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H41 Fe N2 Na O10 S2 |
|---|---|
| Calculated formula | C21 H41 Fe N2 Na O10 S2 |
| SMILES | [CH](=[S]1)(S2)[Fe]12(N=O)N=O.[Na]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1 |
| Title of publication | Transformation of the hydride-containing dinitrosyl iron complex [(NO)<sub>2</sub>Fe(η<sup>2</sup>-BH<sub>4</sub>)]<sup>-</sup> into [(NO)<sub>2</sub>Fe(η<sup>3</sup>-HCS<sub>2</sub>)]<sup>-</sup>via reaction with CS<sub>2</sub>. |
| Authors of publication | Huang, Huang-Chia; Ching, Wei-Min; Tseng, Yu-Ting; Chen, Chien-Hong; Lu, Tsai-Te |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2019 |
| Journal volume | 48 |
| Journal issue | 18 |
| Pages of publication | 5897 - 5902 |
| a | 17.1637 ± 0.0004 Å |
| b | 9.4306 ± 0.0002 Å |
| c | 18.6308 ± 0.0005 Å |
| α | 90° |
| β | 90.166 ± 0.001° |
| γ | 90° |
| Cell volume | 3015.64 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0602 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.1209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7048568.cif |
| 224411 | 2019-11-08 | cif/ Updating files of 7048567, 7048568 Original log message: Adding full bibliography for 7048567--7048568.cif. |
7048568.cif |
| 212967 | 2019-01-11 | cif/ Adding structures of 7048567, 7048568 via cif-deposit CGI script. |
7048568.cif |
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