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Information card for entry 1540699
Preview
| Coordinates | 1540699.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-Dy |
|---|---|
| Formula | C99 H147 As3 Dy3 Li3 O9 |
| Calculated formula | C99 H147 As3 Dy3 Li3 O9 |
| SMILES | [Dy]123456789([As]%10([Dy]%11%12%13%14%15%16%17%18([As]%19([Dy]%20%21%22%23%24%25%26%27([As]1(c1c(cc(cc1C)C)C)[Li]%10%19)([cH]1[cH]%26[cH]%27[c]%25([cH]%241)C)[cH]1[c]%23([cH]%22[cH]%21[cH]%201)C)c1c(cc(cc1C)C)C)([cH]1[cH]%18[c]%13([cH]%12[cH]%111)C)[cH]1[cH]%14[cH]%15[cH]%16[c]%171C)c1c(C)cc(cc1C)C)([cH]1[cH]2[c]3(C)[cH]9[cH]81)[cH]1[cH]4[cH]5[cH]6[c]71C.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1 |
| Title of publication | Magneto-structural correlations in arsenic- and selenium-ligated dysprosium single-molecule magnets |
| Authors of publication | Pugh, Thomas; Vieru, Veacheslav; Chibotaru, Liviu F.; Layfield, Richard A. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 3 |
| Pages of publication | 2128 |
| a | 22.451 ± 0.0004 Å |
| b | 15.8357 ± 0.0003 Å |
| c | 28.0477 ± 0.0005 Å |
| α | 90° |
| β | 95.47 ± 0.002° |
| γ | 90° |
| Cell volume | 9926.3 ± 0.3 Å3 |
| Cell temperature | 150.01 ± 0.11 K |
| Ambient diffraction temperature | 150.01 ± 0.11 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 | 0.0374 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0622 |
| Weighted residual factors for all reflections included in the refinement | 0.0648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 177714 (current) | 2016-03-05 | cif/ Updating files of 1540697, 1540698, 1540699, 1540700, 1540701 Original log message: Adding full bibliography for 1540697--1540701.cif. |
1540699.cif |
| 171539 | 2015-12-16 | cif/ Adding structures of 1540697, 1540698, 1540699, 1540700, 1540701 via cif-deposit CGI script. |
1540699.cif |
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Users of the data should acknowledge the original authors of the
structural data.