Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239478
Preview
| Coordinates | 2239478.cif |
|---|---|
| Structure factors | 2239478.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-Phenyl-1,2,5-dithiazepane |
|---|---|
| Formula | C10 H13 N S2 |
| Calculated formula | C10 H13 N S2 |
| SMILES | C1SSCCN(C1)c1ccccc1 |
| Title of publication | 5-Phenyl-1,2,5-dithiazepane |
| Authors of publication | Mitchell, Lauren A.; Mejía, Michelle L.; Keskin, Seyma Gören; Holliday, Bradley J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o285 |
| a | 9.576 ± 0.0002 Å |
| b | 12.231 ± 0.0003 Å |
| c | 9.9811 ± 0.0002 Å |
| α | 90° |
| β | 120.392 ± 0.002° |
| γ | 90° |
| Cell volume | 1008.38 ± 0.04 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0253 |
| Residual factor for significantly intense reflections | 0.0239 |
| Weighted residual factors for significantly intense reflections | 0.0625 |
| Weighted residual factors for all reflections included in the refinement | 0.064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239478.cif 2239478.hkl |
| 181894 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239478.cif 2239478.hkl |
| 181313 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/94. |
2239478.cif 2239478.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239478.cif 2239478.hkl |
| 110761 | 2014-04-19 | cif/ hkl/ Adding structures of 2239478 via cif-deposit CGI script. |
2239478.cif 2239478.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.