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Information card for entry 4347598
Preview
| Coordinates | 4347598.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C47 H34 Cl2 Co N2 O2 |
|---|---|
| Calculated formula | C47 H34 Cl2 Co N2 O2 |
| SMILES | [Co]12(Oc3c(C=[N]2c2c(c4ccccc4)cccc2)c2ccccc2cc3)Oc2ccc3c(c2C=[N]1c1c(c2ccccc2)cccc1)cccc3.C(Cl)Cl |
| Title of publication | Cobalt(II)-Based Single-Ion Magnets with Distorted Pseudotetrahedral [N2O2] Coordination: Experimental and Theoretical Investigations. |
| Authors of publication | Ziegenbalg, Sven; Hornig, David; Görls, Helmar; Plass, Winfried |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2016 |
| Journal volume | 55 |
| Journal issue | 8 |
| Pages of publication | 4047 - 4058 |
| a | 9.3795 ± 0.0002 Å |
| b | 10.3351 ± 0.0002 Å |
| c | 20.3076 ± 0.0004 Å |
| α | 100.131 ± 0.001° |
| β | 92.952 ± 0.001° |
| γ | 107.721 ± 0.001° |
| Cell volume | 1834.31 ± 0.07 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133.15 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.037 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0782 |
| Weighted residual factors for all reflections included in the refinement | 0.081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4347598.cif |
| 232399 | 2019-11-23 | cif/ Adding structures of 4347598 via cif-deposit CGI script. |
4347598.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.