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Information card for entry 4101520
Preview
| Coordinates | 4101520.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C54 H87 La S3 |
|---|---|
| Calculated formula | C54 H87 La S3 |
| SMILES | [La](Sc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(Sc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)Sc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C |
| Title of publication | U(SMes*)n, (n = 3, 4) and Ln(SMes*)3 (Ln = La, Ce, Pr, Nd): lanthanide(III)/actinide(III) differentiation in agostic interactions and an unprecedented eta3 ligation mode of the arylthiolate ligand, from X-ray diffraction and DFT analysis. |
| Authors of publication | Roger, Mathieu; Barros, Noémi; Arliguie, Thérèse; Thuéry, Pierre; Maron, Laurent; Ephritikhine, Michel |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Journal issue | 27 |
| Pages of publication | 8790 - 8802 |
| a | 16.0518 ± 0.0005 Å |
| b | 37.544 ± 0.001 Å |
| c | 18.9539 ± 0.0012 Å |
| α | 90° |
| β | 110.052 ± 0.002° |
| γ | 90° |
| Cell volume | 10730.1 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0849 |
| Residual factor for significantly intense reflections | 0.0654 |
| Weighted residual factors for significantly intense reflections | 0.1513 |
| Weighted residual factors for all reflections included in the refinement | 0.1654 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4101520.cif |
| 178761 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/15. |
4101520.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
4101520.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101520.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101520.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
4101520.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4101520.cif |
| 396 | 2008-06-20 | Adding new CIF files from J-Am-Chem-Soc-2006/. |
4101520.cif |
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