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Information card for entry 4101519
Preview
Coordinates | 4101519.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 | 10.1325 ± 0.0004 Å |
b | 37.693 ± 0.004 Å |
c | 14.3913 ± 0.0008 Å |
α | 90° |
β | 99.949 ± 0.003° |
γ | 90° |
Cell volume | 5413.7 ± 0.7 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0853 |
Residual factor for significantly intense reflections | 0.0729 |
Weighted residual factors for significantly intense reflections | 0.17 |
Weighted residual factors for all reflections included in the refinement | 0.1802 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
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. |
4101519.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. |
4101519.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" |
4101519.cif |
120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101519.cif |
34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101519.cif |
31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
4101519.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. |
4101519.cif |
396 | 2008-06-20 | Adding new CIF files from J-Am-Chem-Soc-2006/. |
4101519.cif |
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Users of the data should acknowledge the original authors of the
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