Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241807
Preview
| Coordinates | 2241807.cif |
|---|---|
| Structure factors | 2241807.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Aquatris(isonicotinamide-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II) 2.5-hydrate |
|---|---|
| Formula | C20 H25 Co N8 O6.5 S2 |
| Calculated formula | C20 H25 Co N8 O6.5 S2 |
| SMILES | [Co](N=C=S)(N=C=S)([n]1ccc(cc1)C(=O)N)([n]1ccc(cc1)C(=O)N)([n]1ccc(cc1)C(=O)N)[OH2].O.O.O |
| Title of publication | Crystal structure of aquatris(isonicotinamide-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II) 2.5-hydrate |
| Authors of publication | Neumann, Tristan; Jess, Inke; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 9 |
| Pages of publication | 1263 - 1266 |
| a | 19.2539 ± 0.0016 Å |
| b | 13.1442 ± 0.0008 Å |
| c | 20.7913 ± 0.0016 Å |
| α | 90° |
| β | 97.327 ± 0.01° |
| γ | 90° |
| Cell volume | 5218.8 ± 0.7 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 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 | 0.0529 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.0936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| 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. |
2241807.cif 2241807.hkl |
| 185711 | 2016-08-10 | cif/ hkl/ Adding structures of 2241807 via cif-deposit CGI script. |
2241807.cif 2241807.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.