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Information card for entry 2242246
Preview
| Coordinates | 2242246.cif |
|---|---|
| Structure factors | 2242246.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C18 H36 Co N10 O12 S2 |
|---|---|
| Calculated formula | C18 H36 Co N10 O12 S2 |
| SMILES | [Co]([OH2])([OH2])([OH2])([OH2])(N=C=S)N=C=S.O=C1N(C(=O)N(c2ncn(c12)C)C)C.O.O.O=C1N(c2ncn(c2C(=O)N1C)C)C.O.O |
| Title of publication | Crystal structure of the tetraaquabis(thiocyanato-κ<i>N</i>)cobalt(II)–caffeine–water (1/2/4) co-crystal |
| Authors of publication | El Hamdani, H.; El Amane, M.; Duhayon, C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 980 - 982 |
| a | 10.65854 ± 0.00019 Å |
| b | 8.16642 ± 0.00014 Å |
| c | 18.0595 ± 0.0003 Å |
| α | 90° |
| β | 96.4701 ± 0.0015° |
| γ | 90° |
| Cell volume | 1561.93 ± 0.05 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 6 |
| 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 | 0.0265 |
| Residual factor for significantly intense reflections | 0.0232 |
| Weighted residual factors for all reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0223 |
| Weighted residual factors for all reflections included in the refinement | 0.0219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1285 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242246.cif 2242246.hkl |
| 199207 | 2017-07-25 | cif/ hkl/ Adding structures of 2242246 via cif-deposit CGI script. |
2242246.cif 2242246.hkl |
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Users of the data should acknowledge the original authors of the
structural data.