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Information card for entry 1513877
Preview
| Coordinates | 1513877.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H30 Er I3 N4 O3 |
|---|---|
| Calculated formula | C30 H30 Er I3 N4 O3 |
| SMILES | [Er]123456Oc7c(cc(cc7I)C)C=[N]4CC[N]3(CC[N]5=Cc3cc(cc(I)c3O1)C)CC[N]6=Cc1cc(cc(I)c1O2)C |
| Title of publication | Modifying the properties of 4f single-ion magnets by peripheral ligand functionalisation |
| Authors of publication | Pedersen, Kasper S.; Ungur, Liviu; Sigrist, Marc; Sundt, Alexander; Schau-Magnussen, Magnus; Vieru, Veacheslav; Mutka, Hannu; Rols, Stephane; Weihe, Høgni; Waldmann, Oliver; Chibotaru, Liviu F.; Bendix, Jesper; Dreiser, Jan |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 4 |
| Pages of publication | 1650 |
| a | 13.0245 Å |
| b | 13.0245 Å |
| c | 11.15 ± 0.08 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1638 ± 12 Å3 |
| Cell temperature | 122 ± 1 K |
| Ambient diffraction temperature | 122 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 147 |
| Hermann-Mauguin space group symbol | P -3 |
| Hall space group symbol | -P 3 |
| Residual factor for all reflections | 0.0959 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for all reflections included in the refinement | 0.1764 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513877.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513877.cif |
| 107096 | 2014-03-17 | cif/ Adding structures of 1513876, 1513877, 1513878 via cif-deposit CGI script. |
1513877.cif |
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Users of the data should acknowledge the original authors of the
structural data.