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Information card for entry 1514767
Preview
| Coordinates | 1514767.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H62 Br6 Dy N9 O10 Zn2 |
|---|---|
| Calculated formula | C54 H62 Br6 Dy N9 O10 Zn2 |
| SMILES | [Dy]1234(Oc5ccc(Br)cc5C[NH]5[Zn]678[O]2c2ccc(Br)cc2C[NH]8CC[N]6(CC5)CC[NH]7Cc2c(O1)ccc(Br)c2)Oc1ccc(Br)cc1C[NH]1[Zn]256[O]4c4ccc(Br)cc4C[NH]6CC[N]2(CC1)CC[NH]5Cc1c(O3)ccc(Br)c1.O.O=N(=O)[O-] |
| Title of publication | Switching the anisotropy barrier of a single-ion magnet by symmetry change from quasi-D5h to quasi-Oh |
| Authors of publication | Liu, Jun-Liang; Chen, Yan-Cong; Zheng, Yan-Zhen; Lin, Wei-Quan; Ungur, Liviu; Wernsdorfer, Wolfgang; Chibotaru, Liviu F.; Tong, Ming-Liang |
| Journal of publication | Chemical Science |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 8 |
| Pages of publication | 3310 |
| a | 20.5186 ± 0.0014 Å |
| b | 16.4699 ± 0.0011 Å |
| c | 37.585 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 12701.4 ± 1.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1746 |
| Residual factor for significantly intense reflections | 0.0725 |
| Weighted residual factors for significantly intense reflections | 0.1359 |
| Weighted residual factors for all reflections included in the refinement | 0.1736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.944 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514767.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514767.cif |
| 110255 | 2014-04-18 | cif/ Adding structures of 1514766, 1514767, 1514768 via cif-deposit CGI script. |
1514767.cif |
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