Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4344579
Preview
| Coordinates | 4344579.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C59.5 H49.5 Cl4.5 F6 Fe3 N4 O6 S10 |
|---|---|
| Calculated formula | C59.5 H49.5 Cl4.5 F6 Fe3 N4 O6 S10 |
| Title of publication | Mononuclear, Dinuclear, and Trinuclear Iron Complexes Featuring a New Monoanionic SNS Thiolate Ligand. |
| Authors of publication | Das, Uttam K.; Daifuku, Stephanie L.; Gorelsky, Serge I.; Korobkov, Ilia; Neidig, Michael L.; Le Roy, Jennifer J.; Murugesu, Muralee; Baker, R. Tom |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2016 |
| Journal volume | 55 |
| Journal issue | 2 |
| Pages of publication | 987 - 997 |
| a | 10.1391 ± 0.0003 Å |
| b | 15.2828 ± 0.0004 Å |
| c | 22.8885 ± 0.0007 Å |
| α | 94.993 ± 0.002° |
| β | 98.271 ± 0.002° |
| γ | 98.65 ± 0.002° |
| Cell volume | 3448.38 ± 0.18 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1373 |
| Residual factor for significantly intense reflections | 0.0788 |
| Weighted residual factors for significantly intense reflections | 0.209 |
| Weighted residual factors for all reflections included in the refinement | 0.2473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4344579.cif |
| 175511 | 2016-02-04 | cif/ Adding structures of 4344579 via cif-deposit CGI script. |
4344579.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.