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Information card for entry 4349836
Preview
| Coordinates | 4349836.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H27 B2 Dy N12 O2 |
|---|---|
| Calculated formula | C23 H27 B2 Dy N12 O2 |
| SMILES | [Dy]12345(OC(=CC(=[O]1)C)C)([n]1n(ccc1)[BH](n1[n]2ccc1)n1[n]3ccc1)[n]1n(ccc1)[BH](n1[n]4ccc1)n1[n]5ccc1 |
| Title of publication | Teaching an old molecule new tricks: evidence and rationalisation of the slow magnetisation dynamics in [DyTp2Acac] |
| Authors of publication | Guégan, Frédéric; Riobé, François; Maury, Olivier; Jung, Julie; Le Guennic, Boris; Morell, Christophe; Luneau, Dominique |
| Journal of publication | Inorganic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 6 |
| Pages of publication | 1346 |
| a | 15.2071 ± 0.0005 Å |
| b | 12.8077 ± 0.0004 Å |
| c | 14.8944 ± 0.0005 Å |
| α | 90° |
| β | 102.117 ± 0.003° |
| γ | 90° |
| Cell volume | 2836.32 ± 0.16 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 6 |
| 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 | 0.073 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for all reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.0489 |
| Weighted residual factors for all reflections included in the refinement | 0.0473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1815 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4349836.cif |
| 255805 | 2020-09-02 | cif/4 Fixing Z values and formulae |
4349836.cif |
| 236884 | 2019-11-24 | cif/ Adding structures of 4349836 via cif-deposit CGI script. |
4349836.cif |
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Users of the data should acknowledge the original authors of the
structural data.