Information card for entry 7061217

Structure parameters

• 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 ų
• 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