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Information card for entry 2232853
Preview
| Coordinates | 2232853.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | [<i>S</i>-Allyl-4-(4-hydroxy-2-oxidobenzylidene-κ<i>O</i>)-1-(2- oxidobenzylidene-κ<i>O</i>)isothiosemicarbazidato- κ^2^<i>N</i>^1^,<i>N</i>^4^](ethanol-κ<i>O</i>)dioxidouranium(VI) ethanol monosolvate |
|---|---|
| Formula | C22 H27 N3 O7 S U |
| Calculated formula | C22 H27 N3 O7 S U |
| SMILES | [U]123(=O)(=O)([OH]CC)Oc4ccccc4C=[N]1N=C(SCC=C)[N]2=Cc1c(O3)cc(O)cc1.OCC |
| Title of publication | [<i>S</i>-Allyl-4-(4-hydroxy-2-oxidobenzylidene-κ<i>O</i>)-1-(2-oxidobenzylidene-κ<i>O</i>)isothiosemicarbazidato-κ^2^<i>N</i>^1^,<i>N</i>^4^](ethanol-κ<i>O</i>)dioxidouranium(VI) ethanol monosolvate |
| Authors of publication | Takjoo, Reza; Dutkiewicz, Grzegorz; Kubicki, Maciej |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1824 - m1825 |
| a | 12.0152 ± 0.0004 Å |
| b | 17.6609 ± 0.0004 Å |
| c | 13.1076 ± 0.0003 Å |
| α | 90° |
| β | 109.195 ± 0.003° |
| γ | 90° |
| Cell volume | 2626.79 ± 0.13 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 6 |
| 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 | 0.0634 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176798 (current) | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232853.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232853.cif |
| 31734 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232853 via cif-deposit CGI script. |
2232853.cif |
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