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Information card for entry 4121002
Preview
| Coordinates | 4121002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H30 N6 S2 |
|---|---|
| Calculated formula | C8 H30 N6 S2 |
| SMILES | C([S-])C[S-].C(N)CN.C(CN)[NH3+].C(CN)[NH3+] |
| Title of publication | Alkahest for V2VI3 Chalcogenides: Dissolution of Nine Bulk Semiconductors in a Diamine-Dithiol Solvent Mixture |
| Authors of publication | David H. Webber; Richard L. Brutchey |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 15722 - 15725 |
| a | 5.887 ± 0.003 Å |
| b | 17.087 ± 0.008 Å |
| c | 7.825 ± 0.004 Å |
| α | 90° |
| β | 90.886 ± 0.008° |
| γ | 90° |
| Cell volume | 787 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0236 |
| Residual factor for significantly intense reflections | 0.0219 |
| Weighted residual factors for significantly intense reflections | 0.0611 |
| Weighted residual factors for all reflections included in the refinement | 0.0626 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121002.cif |
| 179012 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/10. |
4121002.cif |
| 107176 | 2014-03-18 | cif/ Adding structures of 4121002 via cif-deposit CGI script. |
4121002.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.