Information card for entry 7061216

Structure parameters

• 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 ų
• 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