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Information card for entry 2241804
Preview
| Coordinates | 2241804.cif |
|---|---|
| Structure factors | 2241804.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[μ~2~-<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropylcarbamodithioato-κ^3^<i>S</i>:<i>S</i>,<i>S</i>']bis{[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropylcarbamodithioato-κ^2^<i>S</i>,<i>S</i>'](3-{(1<i>E</i>)-[(<i>E</i>)-2-(pyridin-3-ylmethylidene)hydrazin-1-ylidene]methyl}pyridine-κ<i>N</i>)cadmium]} dihydrate |
|---|---|
| Formula | C48 H72 Cd2 N12 O6 S8 |
| Calculated formula | C48 H72 Cd2 N12 O6 S8 |
| SMILES | C1(N(CCO)C(C)C)=[S][Cd]23([n]4cccc(c4)C=NN=Cc4cccnc4)(S1)[S]1C(N(CCO)C(C)C)=[S][Cd]41([n]1cccc(c1)C=NN=Cc1cnccc1)([S]=C(N(CCO)C(C)C)S4)[S]2C(N(CCO)C(C)C)=[S]3.O.O |
| Title of publication | An unprecedented binuclear cadmium dithiocarbamate adduct: bis[μ~2~-<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropylcarbamodithioato-κ^3^<i>S</i>:<i>S</i>,<i>S</i>']bis{[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropylcarbamodithioato-κ^2^<i>S</i>,<i>S</i>'](3-{(1<i>E</i>)-[(<i>E</i>)-2-(pyridin-3-ylmethylidene)hydrazin-1-ylidene]methyl}pyridine-κ<i>N</i>)cadmium]} dihydrate |
| Authors of publication | Arman, Hadi D.; Poplaukhin, Pavel; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 9 |
| Pages of publication | 1234 - 1238 |
| a | 16.47 ± 0.0018 Å |
| b | 12.2257 ± 0.0012 Å |
| c | 17.0862 ± 0.0019 Å |
| α | 90° |
| β | 114.932 ± 0.002° |
| γ | 90° |
| Cell volume | 3119.8 ± 0.6 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0304 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0635 |
| Weighted residual factors for all reflections included in the refinement | 0.065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184866 (current) | 2016-08-05 | cif/ hkl/ Adding structures of 2241804 via cif-deposit CGI script. |
2241804.cif 2241804.hkl |
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