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Information card for entry 8000352
Preview
| Coordinates | 8000352.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H51 B Cl Co N9 O3 |
|---|---|
| Calculated formula | C31 H51 B Cl Co N9 O3 |
| SMILES | [Co]12345[N](OB(O[N]2=C(C)c2[n]3[nH]cc2)(O[N]4=C(C)c2[n]5[nH]cc2)CCCCCCCCCCCCCCCC)=C(C)c2[n]1[nH]cc2.[Cl-] |
| Title of publication | Polymorphism in a Cobalt-Based Single-Ion Magnet Tuning Its Barrier to Magnetization Relaxation. |
| Authors of publication | Pavlov, Alexander A.; Nelyubina, Yulia V.; Kats, Svitlana V.; Penkova, Larysa V.; Efimov, Nikolay N.; Dmitrienko, Artem O.; Vologzhanina, Anna V.; Belov, Alexander S.; Voloshin, Yan Z.; Novikov, Valentin V. |
| Journal of publication | The journal of physical chemistry letters |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 20 |
| Pages of publication | 4111 - 4116 |
| a | 8.1868 ± 0.0007 Å |
| b | 8.2071 ± 0.0007 Å |
| c | 29.482 ± 0.003 Å |
| α | 84.999 ± 0.007° |
| β | 84.042 ± 0.006° |
| γ | 63.879 ± 0.005° |
| Cell volume | 1767.1 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1516 |
| Residual factor for significantly intense reflections | 0.1451 |
| Weighted residual factors for significantly intense reflections | 0.3514 |
| Weighted residual factors for all reflections included in the refinement | 0.3567 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.465 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000352.cif |
| 236647 | 2019-11-24 | cif/ Adding structures of 8000352 via cif-deposit CGI script. |
8000352.cif |
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Users of the data should acknowledge the original authors of the
structural data.