Information card for entry 4334283

Structure parameters

• Chemical name: tris(1,2,3-benzodithiazolium) chloride bis(hexachloroantimonate)
• Formula: C18 H12 Cl13 N3 S6 Sb2
• Calculated formula: C18 H12 Cl13 N3 S6 Sb2
• SMILES: [Sb](Cl)(Cl)(Cl)(Cl)([Cl-])Cl.[Sb](Cl)(Cl)(Cl)(Cl)([Cl-])Cl.[S+]1Sc2c(N=1)cccc2.S1[S+]=Nc2c1cccc2.[S+]1Sc2c(N=1)cccc2.[Cl-]
• 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: 14.9341 ± 0.0011 Å
• b: 15.8102 ± 0.001 Å
• c: 16.0843 ± 0.0011 Å
• α: 87.751 ± 0.004°
• β: 85.952 ± 0.004°
• γ: 87.492 ± 0.004°
• Cell volume: 3782.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0949
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No