Information card for entry 4334285

Structure parameters

• Chemical name: 1,2,3-benzodithiazolium tetrafluoroborate
• Formula: C6 H4 B F4 N S2
• Calculated formula: C6 H4 B F4 N S2
• Title of publication: Experimental and Computational Study on the Structure and Properties of Herz Cations and Radicals: 1,2,3-Benzodithiazolium, 1,2,3-Benzodithiazolyl, and Their Se Congeners
• Authors of publication: Alexander Yu. Makarov; Frank Blockhuys; Irina Yu. Bagryanskaya; Yuri V. Gatilov; Makhmut M. Shakirov; Andrey V. Zibarev
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 3699 - 3710
• a: 14.6946 ± 0.0011 Å
• b: 5.5482 ± 0.0004 Å
• c: 21.652 ± 0.002 Å
• α: 90°
• β: 90.309 ± 0.008°
• γ: 90°
• Cell volume: 1765.2 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No