Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7019815
Preview
| Coordinates | 7019815.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H30 Fe2 N12 Na O12 |
|---|---|
| Calculated formula | C36 H30 Fe2 N12 Na O12 |
| SMILES | N1O[Fe]2345[O]([Na]67([O]4=C(c4ccncc4)NO2)([O]5=C(c2ccncc2)NO3)[O]2=C(c3ccncc3)NO[Fe]342(ONC(c2ccncc2)=[O]63)ONC(c2ccncc2)=[O]74)=C1c1ccncc1 |
| Title of publication | Encapsulation of a guest sodium cation by iron(iii) tris-(hydroxamate)s. |
| Authors of publication | Golenya, Irina A.; Gumienna-Kontecka, Elzbieta; Boyko, Aleksander N.; Haukka, Matti; Fritsky, Igor O. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 31 |
| Pages of publication | 9427 - 9430 |
| a | 22.28 ± 0.003 Å |
| b | 22.28 ± 0.003 Å |
| c | 22.28 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11060 ± 3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 222 |
| Hermann-Mauguin space group symbol | P n -3 n :2 |
| Hall space group symbol | -P 4a 2bc 3 |
| Residual factor for all reflections | 0.0965 |
| Residual factor for significantly intense reflections | 0.0771 |
| Weighted residual factors for significantly intense reflections | 0.2107 |
| Weighted residual factors for all reflections included in the refinement | 0.2208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.159 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7019815.cif |
| 179902 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/98. |
7019815.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019815.cif |
| 64320 | 2012-08-12 | cif/ Adding structures of 7019815 via cif-deposit CGI script. |
7019815.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.