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Information card for entry 4347717
Preview
| Coordinates | 4347717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H12 F3 Fe N4 O5 S |
|---|---|
| Calculated formula | C15 H12 F3 Fe N4 O5 S |
| SMILES | [Fe]1([n]2c(ccc3ccc4ccc([n]1c4c23)C)C)(N=O)N=O.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Unusual Synthetic Pathway for an {Fe(NO)2}(9) Dinitrosyl Iron Complex (DNIC) and Insight into DNIC Electronic Structure via Nuclear Resonance Vibrational Spectroscopy. |
| Authors of publication | Speelman, Amy L.; Zhang, Bo; Silakov, Alexey; Skodje, Kelsey M.; Alp, E. Ercan; Zhao, Jiyong; Hu, Michael Y.; Kim, Eunsuk; Krebs, Carsten; Lehnert, Nicolai |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2016 |
| Journal volume | 55 |
| Journal issue | 11 |
| Pages of publication | 5485 - 5501 |
| a | 10.5793 ± 0.0007 Å |
| b | 23.9678 ± 0.0007 Å |
| c | 7.2677 ± 0.0002 Å |
| α | 90° |
| β | 102.549 ± 0.007° |
| γ | 90° |
| Cell volume | 1798.79 ± 0.15 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 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 | 0.1151 |
| Residual factor for significantly intense reflections | 0.0992 |
| Weighted residual factors for significantly intense reflections | 0.2594 |
| Weighted residual factors for all reflections included in the refinement | 0.2923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4347717.cif |
| 232462 | 2019-11-23 | cif/ Adding structures of 4347717 via cif-deposit CGI script. |
4347717.cif |
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Users of the data should acknowledge the original authors of the
structural data.