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Information card for entry 1549742
Preview
| Coordinates | 1549742.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (η8-cyclooctatetraenyl)-bis(tetrahydrofuran)-erbium-iodide |
|---|---|
| Formula | C16 H24 Er I O2 |
| Calculated formula | C16 H24 Er I O2 |
| SMILES | [Er]1234567(I)([O]8CCCC8)([O]8CCCC8)[CH]8=[CH]7[CH]6=[CH]5[CH]4=[CH]3[CH]2=[CH]18 |
| Title of publication | Metal-ligand pair anisotropy in a series of mononuclear Er-COT complexes. |
| Authors of publication | Hilgar, J. D.; Bernbeck, M. G.; Flores, B. S.; Rinehart, J. D. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 36 |
| Pages of publication | 7204 - 7209 |
| a | 8.4793 ± 0.0007 Å |
| b | 9.3962 ± 0.0007 Å |
| c | 22.2154 ± 0.0017 Å |
| α | 90° |
| β | 97.496 ± 0.004° |
| γ | 90° |
| Cell volume | 1754.8 ± 0.2 Å3 |
| Cell temperature | 230 K |
| Ambient diffraction temperature | 230 K |
| Number of distinct elements | 5 |
| 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 | 0.0387 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0611 |
| Weighted residual factors for all reflections included in the refinement | 0.0653 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.171 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228837 (current) | 2019-11-17 | cif/ Updating files of 1549741, 1549742, 1549743, 1549744 Original log message: Adding full bibliography for 1549741--1549744.cif. |
1549742.cif |
| 209323 | 2018-08-01 | cif/ Adding structures of 1549741, 1549742, 1549743, 1549744 via cif-deposit CGI script. |
1549742.cif |
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Users of the data should acknowledge the original authors of the
structural data.