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Information card for entry 1560717
Preview
| Coordinates | 1560717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17.5 H29 N9 Ni O0.5 S2 |
|---|---|
| Calculated formula | C17.5 H29 N9 Ni O0.5 S2 |
| SMILES | c1c[nH]c2C[NH]3CCC[N]4(CCC[NH]5Cc6[n](cc[nH]6)[Ni]345([n]12)N=C=S)C.CO.C(#N)[S-] |
| Title of publication | Chemical tuning of spin clock transitions in molecular monomers based on nuclear spin-free Ni(ii) |
| Authors of publication | Rubín-Osanz, Marcos; Lambert, François; Shao, Feng; Rivière, Eric; Guillot, Régis; Suaud, Nicolas; Guihéry, Nathalie; Zueco, David; Barra, Anne-Laure; Mallah, Talal; Luis, Fernando |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 14 |
| Pages of publication | 5123 - 5133 |
| a | 14.8018 ± 0.0004 Å |
| b | 16.4349 ± 0.0004 Å |
| c | 19.1348 ± 0.0005 Å |
| α | 90° |
| β | 102.494 ± 0.001° |
| γ | 90° |
| Cell volume | 4544.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1560717.cif |
| 275434 | 2022-05-16 | cif/1 Fixing some Z values and formulae |
1560717.cif |
| 265923 | 2021-06-05 | cif/ Updating files of 1560717 Original log message: Adding full bibliography for 1560717.cif. |
1560717.cif |
| 262315 | 2021-02-28 | cif/ Adding structures of 1560717 via cif-deposit CGI script. |
1560717.cif |
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Users of the data should acknowledge the original authors of the
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