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Information card for entry 4334886
Preview
| Coordinates | 4334886.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C70 H42 F36 N4 O18 Pr2 S16 |
|---|---|
| Calculated formula | C70 H38 F36 N4 O18 Pr2 S16 |
| SMILES | c1cccc2CSC3=C(SC(=C4SC5=C(SCCS5)S4)S3)SCc3ccccn3=[O][Pr]345([O]=n6ccccc6CSC6=C(SC(=C7SC8=C(SCCS8)S7)S6)SCc6ccccn6=[O][Pr]678([O]=n12)(OC(=CC(=[O]6)C(F)(F)F)C(F)(F)F)(OC(=CC(C(F)(F)F)=[O]7)C(F)(F)F)(OC(=CC(=[O]8)C(F)(F)F)C(F)(F)F)[OH2])([O]=C(C(F)(F)F)C=C(C(F)(F)F)O3)(OC(=CC(=[O]4)C(F)(F)F)C(F)(F)F)(OC(=CC(=[O]5)C(F)(F)F)C(F)(F)F)[OH2] |
| Title of publication | A Series of Tetrathiafulvalene-Based Lanthanide Complexes Displaying Either Single Molecule Magnet or Luminescence-Direct Magnetic and Photo-Physical Correlations in the Ytterbium Analogue |
| Authors of publication | Fabrice Pointillart; Boris Le Guennic; Thomas Cauchy; Stéphane Golhen; Olivier Cador; Olivier Maury; Lahcène Ouahab |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 5978 - 5990 |
| a | 20.3152 ± 0.0008 Å |
| b | 28.2622 ± 0.001 Å |
| c | 39.7252 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 22808.3 ± 1.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P n a a |
| Hall space group symbol | -P 2ac 2bc |
| Residual factor for all reflections | 0.1746 |
| Residual factor for significantly intense reflections | 0.0827 |
| Weighted residual factors for significantly intense reflections | 0.2291 |
| Weighted residual factors for all reflections included in the refinement | 0.3069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179451 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/48. |
4334886.cif |
| 100770 | 2014-02-07 | cif/ Adding structures of 4334886 via cif-deposit CGI script. |
4334886.cif |
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Users of the data should acknowledge the original authors of the
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