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Information card for entry 1558077
Preview
| Coordinates | 1558077.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H78 B2 Dy2 |
|---|---|
| Calculated formula | C46 H78 B2 Dy2 |
| SMILES | [Dy]123456789%10([c]%11([c]%12%13[Dy]%14%15%16%17%18%19%20([cH]%13[c]%18([cH]%15[c]%12%20C(C)(C)C)C(C)(C)C)([c]%12([c]%17([c]%19([c]%16([c]%14%12C)C)C)C)C)([H][BH2][H]9)[H][BH2][H]%10)[c]1([cH]4[c]3([cH]2%11)C(C)(C)C)C(C)(C)C)[c]1([c]5([c]6([c]7([c]81C)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 | 13.3199 ± 0.0001 Å |
| b | 18.1439 ± 0.0001 Å |
| c | 19.6411 ± 0.0002 Å |
| α | 90° |
| β | 107.366 ± 0.001° |
| γ | 90° |
| Cell volume | 4530.39 ± 0.07 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0306 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0635 |
| Weighted residual factors for all reflections included in the refinement | 0.0655 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
1558077.cif |
| 253839 | 2020-07-06 | cif/ Updating files of 1558076, 1558077, 1558078 Original log message: Adding full bibliography for 1558076--1558078.cif. |
1558077.cif |
| 252157 | 2020-05-19 | cif/ Adding structures of 1558076, 1558077, 1558078 via cif-deposit CGI script. |
1558077.cif |
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Users of the data should acknowledge the original authors of the
structural data.