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Information card for entry 1558076
Preview
| Coordinates | 1558076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H72 B4 Dy2 O2 |
|---|---|
| Calculated formula | C34 H72 B4 Dy2 O2 |
| SMILES | [Dy]12345678([H][BH]([H]5)[H]6)([H][BH]([H]7)[H]8)([O]5CCCC5)[c]5([c]1([cH]2[c]3([cH]45)C(C)(C)C)C(C)(C)C)[c]12[cH]3[Dy]4567891([H][BH]([H]6)[H]7)([H][BH]([H]8)[H]9)([O]1CCCC1)[c]2([cH]4[c]35C(C)(C)C)C(C)(C)C |
| Title of publication | Fulvalene as a platform for the synthesis of a dimetallic dysprosocenium single-molecule magnet. |
| Authors of publication | He, Mian; Guo, Fu-Sheng; Tang, Jinkui; Mansikkamäki, Akseli; Layfield, Richard A. |
| Journal of publication | Chemical science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 22 |
| Pages of publication | 5745 - 5752 |
| a | 10.0067 ± 0.0005 Å |
| b | 14.2962 ± 0.0007 Å |
| c | 16.3689 ± 0.0008 Å |
| α | 99.987 ± 0.004° |
| β | 105.704 ± 0.004° |
| γ | 107.788 ± 0.004° |
| Cell volume | 2061 ± 0.2 Å3 |
| Cell temperature | 220 K |
| Ambient diffraction temperature | 220 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0444 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0865 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256040 (current) | 2020-09-06 | cif/ Updating files of 1558076, 1558077, 1558078 Original log message: Adding full bibliography for 1558076--1558078.cif. |
1558076.cif |
| 253839 | 2020-07-06 | cif/ Updating files of 1558076, 1558077, 1558078 Original log message: Adding full bibliography for 1558076--1558078.cif. |
1558076.cif |
| 252157 | 2020-05-19 | cif/ Adding structures of 1558076, 1558077, 1558078 via cif-deposit CGI script. |
1558076.cif |
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Users of the data should acknowledge the original authors of the
structural data.