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Information card for entry 7061216
Preview
| Coordinates | 7061216.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1 : 1 complex between 4,7-Di-tert-butyl-1,2,3-benzodithiazolium chloride and 5,8-Di-tert-butyl-7-chlor-1,3,2,4-benzodithiadiazine 3,3-dioxide |
|---|---|
| Formula | C28 H41.33 Cl1.67 N3 O2 S4 |
| Calculated formula | C28 H41.332 Cl1.668 N3 O2 S4 |
| 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 | 10.5054 ± 0.0007 Å |
| b | 12.336 ± 0.0008 Å |
| c | 14.6228 ± 0.001 Å |
| α | 113.319 ± 0.003° |
| β | 98.895 ± 0.003° |
| γ | 103.186 ± 0.003° |
| Cell volume | 1629.5 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0698 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1224 |
| Weighted residual factors for all reflections included in the refinement | 0.1379 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7061216.cif |
| 272177 | 2022-01-21 | cif/ Adding structures of 7061215, 7061216, 7061217, 7061218 via cif-deposit CGI script. |
7061216.cif |
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