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Information card for entry 4123346
Preview
| Coordinates | 4123346.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H39 Cl Co N16 O4 |
|---|---|
| Calculated formula | C36 H39 Cl Co N16 O4 |
| SMILES | [Co]123([N](Cc4[n]2nn(c4)Cc2ccccc2)(Cc2[n]3nn(c2)Cc2ccccc2)Cc2[n]1nn(Cc1ccccc1)c2)N=N#N.Cl(=O)(=O)(=O)[O-].CC#N.C(#N)C.C(#N)C |
| Title of publication | The Ligand Field of the Azido Ligand: Insights into Bonding Parameters and Magnetic Anisotropy in a Co(II)-Azido Complex. |
| Authors of publication | Schweinfurth, David; Sommer, Michael G.; Atanasov, Mihail; Demeshko, Serhiy; Hohloch, Stephan; Meyer, Franc; Neese, Frank; Sarkar, Biprajit |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 5 |
| Pages of publication | 1993 - 2005 |
| a | 11.2764 ± 0.0015 Å |
| b | 11.6829 ± 0.0017 Å |
| c | 16.883 ± 0.003 Å |
| α | 94.091 ± 0.003° |
| β | 100.732 ± 0.003° |
| γ | 113.868 ± 0.003° |
| Cell volume | 1971.6 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0789 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.0953 |
| Weighted residual factors for all reflections included in the refinement | 0.1214 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123346.cif |
| 179035 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33. |
4123346.cif |
| 132900 | 2015-03-04 | cif/ Updating files of 4123346 Original log message: Adding full bibliography for 4123346.cif. |
4123346.cif |
| 130554 | 2015-02-04 | cif/ Adding structures of 4123346 via cif-deposit CGI script. |
4123346.cif |
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