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Information card for entry 7706026
Preview
| Coordinates | 7706026.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Fe(Py5OH)DMF]PF6 |
|---|---|
| Formula | C33 H35 Cl2 Fe N7 O12 |
| Calculated formula | C33 H35 Cl2 Fe N7 O12 |
| SMILES | [Fe]1234([O]=CN(C)C)[n]5ccccc5C(O)(c5[n]3c(C(O)(c3[n]1cccc3)c1[n]4cccc1)ccc5)c1[n]2cccc1.Cl(=O)(=O)(=O)[O-].O=CN(C)C.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Electronic and geometric structure effects on one-electron oxidation of first-row transition metals in the same ligand framework. |
| Authors of publication | Boniolo, Manuel; Chernev, Petko; Cheah, Mun Hon; Heizmann, Philipp A.; Huang, Ping; Shylin, Sergii I.; Salhi, Nessima; Hossain, Md Kamal; Gupta, Arvind K.; Messinger, Johannes; Thapper, Anders; Lundberg, Marcus |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2021 |
| Journal volume | 50 |
| Journal issue | 2 |
| Pages of publication | 660 - 674 |
| a | 37.274 ± 0.01 Å |
| b | 10.132 ± 0.003 Å |
| c | 25.879 ± 0.007 Å |
| α | 90° |
| β | 132.825 ± 0.007° |
| γ | 90° |
| Cell volume | 7168 ± 4 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.103 |
| Residual factor for significantly intense reflections | 0.0743 |
| Weighted residual factors for significantly intense reflections | 0.211 |
| Weighted residual factors for all reflections included in the refinement | 0.2392 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7706026.cif |
| 261668 | 2021-02-05 | cif/ Updating files of 7706025, 7706026, 7706027 Original log message: Adding full bibliography for 7706025--7706027.cif. |
7706026.cif |
| 259803 | 2020-12-11 | cif/ Adding structures of 7706025, 7706026, 7706027 via cif-deposit CGI script. |
7706026.cif |
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Users of the data should acknowledge the original authors of the
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