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Information card for entry 4110997
Preview
| Coordinates | 4110997.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H62 La N15 O S7 |
|---|---|
| Calculated formula | C39 H62 La N15 O S7 |
| SMILES | C(=N[La](N=C=S)(N=C=S)(N=C=S)(N=C=S)(N=C=S)(N=C=S)[OH2])=S.c1n(cc[n+]1CCCC)C.c1n(cc[n+]1CCCC)C.c1n(cc[n+]1CCCC)C.c1n(cc[n+]1CCCC)C |
| Title of publication | Anionic Rare-Earth Thiocyanate Complexes as Building Blocks for Low-Melting Metal-Containing Ionic Liquids |
| Authors of publication | Peter Nockemann; Ben Thijs; Niels Postelmans; Kristof Van Hecke; Luc Van Meervelt; Koen Binnemans |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 13658 - 13659 |
| a | 8.862 ± 0.003 Å |
| b | 16.292 ± 0.004 Å |
| c | 20.09 ± 0.006 Å |
| α | 99.987 ± 0.016° |
| β | 97.99 ± 0.02° |
| γ | 99.916 ± 0.019° |
| Cell volume | 2771 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0757 |
| Residual factor for significantly intense reflections | 0.0662 |
| Weighted residual factors for significantly intense reflections | 0.1729 |
| Weighted residual factors for all reflections included in the refinement | 0.1809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4110997.cif |
| 178880 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/09. |
4110997.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110997.cif |
| 60520 | 2012-06-15 | cif/ Adding structures of 4110997 via cif-deposit CGI script. |
4110997.cif |
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Users of the data should acknowledge the original authors of the
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