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Information card for entry 7202465
Preview
| Coordinates | 7202465.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Hexamethylethylenediammonium Dithiocyanate |
|---|---|
| Formula | C10 H22 N4 S2 |
| Calculated formula | C10 H22 N4 S2 |
| SMILES | C(#N)[S-].C([N+](C)(C)C)C[N+](C)(C)C.C(#N)[S-] |
| Title of publication | The progression of strong and weak hydrogen bonds in a series of ethylenediammonium dithiocyanate derivatives—a new bonding protocol for macromolecules? |
| Authors of publication | Wolstenholme, David J.; Weigand, Jan J.; M. Cameron, Elinor; Cameron, T. Stanley |
| Journal of publication | Physical Chemistry Chemical Physics |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 24 |
| Pages of publication | 3569 - 3577 |
| a | 9.0787 ± 0.0003 Å |
| b | 7.8491 ± 0.0002 Å |
| c | 10.5697 ± 0.0004 Å |
| α | 90° |
| β | 98.575 ± 0.002° |
| γ | 90° |
| Cell volume | 744.77 ± 0.04 Å3 |
| Cell temperature | 123.1 ± 0.5 K |
| Ambient diffraction temperature | 123.1 ± 0.5 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 | 0.069 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for all reflections included in the refinement | 0.055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.5949 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180355 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/24. |
7202465.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202465.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202465.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. | 7202465.cif |
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