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Information card for entry 2243961
Preview
| Coordinates | 2243961.cif |
|---|---|
| Structure factors | 2243961.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(1,3-dicyclohexylthiourea-κ<i>S</i>)bis(isothiocyanato-κ<i>N</i>)cobalt(II) |
|---|---|
| Formula | C28 H48 Co N6 S4 |
| Calculated formula | C28 H48 Co N6 S4 |
| SMILES | C(NC1CCCCC1)(NC1CCCCC1)=[S][Co](N=C=S)(N=C=S)[S]=C(NC1CCCCC1)NC1CCCCC1 |
| Title of publication | Synthesis, crystal structure and thermal properties of bis(1,3-dicyclohexylthiourea-κ<i>S</i>)bis(isothiocyanato-κ<i>N</i>)cobalt(II) |
| Authors of publication | Krebs, Christoph; Jess, Inke; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 1 |
| a | 24.0667 ± 0.0004 Å |
| b | 8.8282 ± 0.0001 Å |
| c | 18.891 ± 0.0003 Å |
| α | 90° |
| β | 125.619 ± 0.002° |
| γ | 90° |
| Cell volume | 3262.76 ± 0.12 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0348 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0956 |
| Weighted residual factors for all reflections included in the refinement | 0.0958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271580 (current) | 2021-12-22 | cif/ hkl/ Adding structures of 2243961 via cif-deposit CGI script. |
2243961.cif 2243961.hkl |
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Users of the data should acknowledge the original authors of the
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