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Information card for entry 1548410
Preview
| Coordinates | 1548410.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H44 B4 Cl6 N24 O4 Tb2 |
|---|---|
| Calculated formula | C44 H44 B4 Cl6 N24 O4 Tb2 |
| SMILES | [Tb]12345(Oc6c(Cl)c7O[Tb]89%10%11(Oc7c(Cl)c6O1)([n]1n(ccc1)[BH](n1[n]8ccc1)n1[n]9ccc1)[n]1n(ccc1)[BH](n1[n]%10ccc1)n1[n]%11ccc1)([n]1n(ccc1)[BH](n1[n]2ccc1)n1[n]3ccc1)[n]1n(ccc1)[BH](n1[n]4ccc1)n1[n]5ccc1.ClCCl.ClCCl |
| Title of publication | Exchange coupling and single molecule magnetism in redox-active tetraoxolene-bridged dilanthanide complexes. |
| Authors of publication | Zhang, Peng; Perfetti, Mauro; Kern, Michal; Hallmen, Philipp P.; Ungur, Liviu; Lenz, Samuel; Ringenberg, Mark R.; Frey, Wolfgang; Stoll, Hermann; Rauhut, Guntram; van Slageren, Joris |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 5 |
| Pages of publication | 1221 - 1230 |
| a | 14.003 ± 0.003 Å |
| b | 15.079 ± 0.003 Å |
| c | 14.825 ± 0.003 Å |
| α | 90° |
| β | 107.59 ± 0.03° |
| γ | 90° |
| Cell volume | 2984 ± 1.2 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0683 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.1078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548410.cif |
| 228694 | 2019-11-17 | cif/ Updating files of 1548407, 1548408, 1548409, 1548410 Original log message: Adding full bibliography for 1548407--1548410.cif. |
1548410.cif |
| 204097 | 2017-12-09 | cif/ Adding structures of 1548407, 1548408, 1548409, 1548410 via cif-deposit CGI script. |
1548410.cif |
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