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Information card for entry 7234343
Preview
| Coordinates | 7234343.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [CoII(DHDT)2(NCS)2] |
|---|---|
| Formula | C76 H120 Co N18 S2 |
| Calculated formula | C76 H120 Co N18 S2 |
| SMILES | [Co]12(N=C=S)(N=C=S)([n]3ccccc3N(c3[n]1cccc3)c1nc(nc(n1)N(CCCCCC)CCCCCC)N(CCCCCC)CCCCCC)[n]1ccccc1N(c1[n]2cccc1)c1nc(nc(n1)N(CCCCCC)CCCCCC)N(CCCCCC)CCCCCC |
| Title of publication | 2,2'-Dipyridylamino-based ligands with substituted alkyl chain groups and their mononuclear-M(ii) spin crossover complexes |
| Authors of publication | Hayley S. Scott; Boujemaa Moubaraki; Nicolas Paradis; Guillaume Chastanet; Jean-Francois Letard; Stuart R. Batten; Keith S. Murray |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2015 |
| Journal volume | 3 |
| Pages of publication | 7845 - 7857 |
| a | 8.928 ± 0.0018 Å |
| b | 27.219 ± 0.005 Å |
| c | 32.757 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7960 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0743 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.122 |
| Weighted residual factors for all reflections included in the refinement | 0.1365 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7234343.cif |
| 219064 | 2019-10-03 | cif/ Adding structures of 7234336, 7234337, 7234338, 7234339, 7234340, 7234341, 7234342, 7234343, 7234344 via cif-deposit CGI script. |
7234343.cif |
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Users of the data should acknowledge the original authors of the
structural data.