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Information card for entry 7061217
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Coordinates | 7061217.cif |
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Original paper (by DOI) | HTML |
Chemical name | 4,7-Di-tert-butyl-1,2,3-benzodithiazolium chloride |
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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 |
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