Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7061217
Preview
| Coordinates | 7061217.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4,7-Di-tert-butyl-1,2,3-benzodithiazolium chloride |
|---|---|
| Formula | C14 H20 Cl N S2 |
| Calculated formula | C14 H20 Cl N S2 |
| Title of publication | New 3,1,2,4-benzothiaselenadiazines, related π-heterocycles including Herz cations, radicals and molecular complexes, and Bunte salts |
| Authors of publication | Makarov, Alexander Yu.; Volkova, Yulia M.; Zikirin, Samat B.; Irtegova, Irina G.; Bagryanskaya, Irina Yu.; Gatilov, Yuri V.; Nefedov, Andrey A.; Zibarev, Andrey V. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2022 |
| Journal volume | 46 |
| Journal issue | 8 |
| Pages of publication | 3687 - 3696 |
| a | 10.6876 ± 0.0018 Å |
| b | 7.0309 ± 0.0014 Å |
| c | 20.882 ± 0.006 Å |
| α | 90° |
| β | 95.119 ± 0.009° |
| γ | 90° |
| Cell volume | 1562.9 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.13 |
| Residual factor for significantly intense reflections | 0.0931 |
| Weighted residual factors for significantly intense reflections | 0.2361 |
| Weighted residual factors for all reflections included in the refinement | 0.2457 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273383 (current) | 2022-03-05 | cif/ Updating files of 7061215, 7061216, 7061217, 7061218 Original log message: Adding full bibliography for 7061215--7061218.cif. |
7061217.cif |
| 272177 | 2022-01-21 | cif/ Adding structures of 7061215, 7061216, 7061217, 7061218 via cif-deposit CGI script. |
7061217.cif |
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.