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Information card for entry 4339560
Preview
| Coordinates | 4339560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H21 Fe N9 O13 |
|---|---|
| Calculated formula | C13 H21 Fe N9 O13 |
| SMILES | [Fe]1234([O]=C(N[N]3=C(c3[n]2c(ccc3)C(=[N]4NC(=[O]1)C(=O)N)C)C)C(=O)N)([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].O |
| Title of publication | Seven-coordinate iron and manganese complexes with acyclic and rigid pentadentate chelates and their superoxide dismutase activity. |
| Authors of publication | Liu, Gao-Feng; Filipović, Milos; Heinemann, Frank W.; Ivanović-Burmazović, Ivana |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 21 |
| Pages of publication | 8825 - 8835 |
| a | 8.0028 ± 0.0006 Å |
| b | 14.6046 ± 0.0005 Å |
| c | 18.226 ± 0.002 Å |
| α | 90° |
| β | 93.079 ± 0.009° |
| γ | 90° |
| Cell volume | 2127.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0356 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0629 |
| Weighted residual factors for all reflections included in the refinement | 0.0671 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4339560.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4339560.cif |
| 117389 | 2014-06-14 | cif/ Adding structures of 4339560 via cif-deposit CGI script. |
4339560.cif |
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Users of the data should acknowledge the original authors of the
structural data.