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Information card for entry 7202296
Preview
| Coordinates | 7202296.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H16 N Na O5 S2 |
|---|---|
| Calculated formula | C5 H16 N Na O5 S2 |
| SMILES | [Na+].S=C([S-])N(CCO)CCO.O.O.O |
| Title of publication | The influence of cation upon the supramolecular aggregation patterns of dithiocarbamate anions functionalised with hydrogen bonding capacity—the prevalence of charge-assisted O‒H⋯S interactions |
| Authors of publication | Howie, R. Alan; de Lima, Geraldo M.; Menezes, Daniele C.; Wardell, James L.; Wardell, Solange M. S. V.; Young, David J.; Tiekink, Edward R. T. |
| Journal of publication | CrystEngComm |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 11 |
| Pages of publication | 1626 |
| a | 14.4181 ± 0.0004 Å |
| b | 8.1107 ± 0.0002 Å |
| c | 19.0611 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2229.02 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.064 |
| Weighted residual factors for all reflections included in the refinement | 0.068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7202296.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202296.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202296.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7202296.cif |
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Users of the data should acknowledge the original authors of the
structural data.