Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241845
Preview
| Coordinates | 2241845.cif |
|---|---|
| Structure factors | 2241845.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Bis[μ-5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylato]-κ^4^<i>N</i>^1^,<i>O</i>^2^,<i>N</i>^6^:<i>O</i>^3^;κ^4^<i>O</i>^3^:<i>N</i>^1^,<i>O</i>^2^,<i>N</i>^6^-bis[diaquairon(II)] tetrahydrate |
|---|---|
| Formula | C32 H32 Fe2 N8 O16 |
| Calculated formula | C32 H32 Fe2 N8 O16 |
| SMILES | c12[n](cccc2)[Fe]23([n]4c(c(nc(c14)c1ncccc1)C(=O)O[Fe]14([n]5c(c(nc(c5c5cccc[n]15)c1ncccc1)C(=O)O3)C(=O)O4)([OH2])[OH2])C(=O)O2)([OH2])[OH2].O.O.O.O |
| Title of publication | Isotypic Mn^II^ and Fe^II^ binuclear complexes of the ligand 5,6-bis(pyridin-2-yl)-pyrazine-2,3-dicarboxylic acid |
| Authors of publication | Alfonso, Monserrat; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 10 |
| Pages of publication | 1412 - 1416 |
| a | 8.0933 ± 0.0009 Å |
| b | 10.3403 ± 0.0011 Å |
| c | 11.5679 ± 0.0012 Å |
| α | 69.5 ± 0.012° |
| β | 83.593 ± 0.013° |
| γ | 84.238 ± 0.013° |
| Cell volume | 899.16 ± 0.18 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0591 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241845.cif 2241845.hkl |
| 186494 | 2016-09-10 | cif/ hkl/ Adding structures of 2241844, 2241845 via cif-deposit CGI script. |
2241845.cif 2241845.hkl |
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.