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Information card for entry 2243942
Preview
| Coordinates | 2243942.cif |
|---|---|
| Structure factors | 2243942.hkl |
| Original IUCr paper | HTML |
| Formula | C16 H20 Co N6 S2 |
|---|---|
| Calculated formula | C16 H20 Co N6 S2 |
| SMILES | [Co](N=C=S)(N=C=S)([n]1ccc(cc1)N(C)C)[n]1ccc(cc1)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 | 13.9171 ± 0.0001 Å |
| b | 9.5114 ± 0.0001 Å |
| c | 14.4487 ± 0.0001 Å |
| α | 90° |
| β | 90.489 ± 0.001° |
| γ | 90° |
| Cell volume | 1912.52 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0258 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.0725 |
| Weighted residual factors for all reflections included in the refinement | 0.0728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| 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. |
2243942.cif 2243942.hkl |
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Users of the data should acknowledge the original authors of the
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