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Information card for entry 4308489
Preview
Coordinates | 4308489.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C66 H90 N6 Na2 O12 S12 U |
---|---|
Calculated formula | C66 H86 N6 Na2 O12 S12 U |
SMILES | [U]123(SC4(=CSCCS4)S1)(SC1(=C(SCCS1)S2))SC1=C(SCCS1)S3.C1OCCOCC[O]2CC[O]3CC[O]4CC[O](C1)[Na]234([n]1ccccc1)[n]1ccccc1.[n]1(ccccc1)[Na]123([n]4ccccc4)[O]4CC[O]1CC[O]2CC[O]3CCOCCOCC4.n1ccccc1.n1ccccc1 |
Title of publication | Homoleptic Tris(dithiolene) and Tetrakis(dithiolene) Complexes of Uranium(IV) |
Authors of publication | Mathieu Roger; Thérèse Arliguie; Pierre Thuéry; Marc Fourmigué; Michel Ephritikhine |
Journal of publication | Inorganic Chemistry |
Year of publication | 2005 |
Journal volume | 44 |
Pages of publication | 594 - 600 |
a | 29.0277 ± 0.0013 Å |
b | 10.5486 ± 0.0004 Å |
c | 29.1026 ± 0.0013 Å |
α | 90° |
β | 116.001 ± 0.002° |
γ | 90° |
Cell volume | 8009.3 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0969 |
Residual factor for significantly intense reflections | 0.0492 |
Weighted residual factors for significantly intense reflections | 0.0908 |
Weighted residual factors for all reflections included in the refinement | 0.1073 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179122 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/84. |
4308489.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" |
4308489.cif |
120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4308489.cif |
34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4308489.cif |
31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
4308489.cif |
1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4308489.cif |
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Users of the data should acknowledge the original authors of the
structural data.