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Information card for entry 1551571
Preview
| Coordinates | 1551571.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H28 Cl N S4 |
|---|---|
| Calculated formula | C12 H28 Cl N S4 |
| SMILES | [Cl-].S(CC)CCSCC[NH2+]CCSCCSCC |
| Title of publication | Crystal Structure of 9-Aza-3,6,12,15-tetrathiaheptadecane Hydrochloride |
| Authors of publication | TOYAMA, Mari; ISONO, Takumi; ICHIYAMA, Atsushi; CHAYAMA, Kenji |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2018 |
| Journal volume | 34 |
| Journal issue | 0 |
| Pages of publication | 7 |
| a | 4.84742 ± 0.00017 Å |
| b | 10.3753 ± 0.0003 Å |
| c | 36.4017 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1830.77 ± 0.12 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0751 |
| Residual factor for significantly intense reflections | 0.0706 |
| Weighted residual factors for significantly intense reflections | 0.1959 |
| Weighted residual factors for all reflections included in the refinement | 0.1982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551571.cif |
| 216181 | 2019-06-20 | cif/ Adding structures of 1551571 via cif-deposit CGI script. |
1551571.cif |
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Users of the data should acknowledge the original authors of the
structural data.