Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243941
Preview
| Coordinates | 2243941.cif |
|---|---|
| Structure factors | 2243941.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II) |
|---|---|
| Formula | C16 H20 Co N6 S2 |
| Calculated formula | C16 H20 Co N6 S2 |
| SMILES | c1cc(cc[n]1[Co](N=C=S)(N=C=S)[n]1ccc(cc1)N(C)C)N(C)C |
| Title of publication | Comparison of the crystal structures of the low- and high-temperature forms of bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II) |
| Authors of publication | Krebs, Christoph; Jess, Inke; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 11 |
| a | 5.3708 ± 0.0001 Å |
| b | 15.22 ± 0.0002 Å |
| c | 11.8014 ± 0.0001 Å |
| α | 90° |
| β | 99.076 ± 0.001° |
| γ | 90° |
| Cell volume | 952.61 ± 0.02 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0238 |
| Residual factor for significantly intense reflections | 0.0237 |
| Weighted residual factors for significantly intense reflections | 0.067 |
| Weighted residual factors for all reflections included in the refinement | 0.0671 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
| 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 |
|---|---|---|---|
| 270046 (current) | 2021-10-20 | cif/ hkl/ Adding structures of 2243941, 2243942 via cif-deposit CGI script. |
2243941.cif 2243941.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.