Information card for entry 7125808

Structure parameters

• Chemical name: 4-tert-butylbenzo[1,2-d:3,4-d']bis([1,2,3]dithiazolium) bis(trifluoromethanesulfonate)
• Formula: C12 H10 F6 N2 O6 S6
• Calculated formula: C12 H10 F6 N2 O6 S6
• Title of publication: Chemistry of Herz radicals: a new way to near-IR dyes with multiple long-lived and differently-coloured redox states.
• Authors of publication: Makarov, Alexander Yu; Volkova, Yulia M.; Shundrin, Leonid A.; Dmitriev, Alexey A.; Irtegova, Irina G.; Bagryanskaya, Irina Yu; Shundrina, Inna K.; Gritsan, Nina P.; Beckmann, Jens; Zibarev, Andrey V.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 727 - 730
• a: 7.9057 ± 0.0007 Å
• b: 11.8661 ± 0.0012 Å
• c: 13.7217 ± 0.0014 Å
• α: 110.248 ± 0.004°
• β: 104.718 ± 0.004°
• γ: 97.976 ± 0.004°
• Cell volume: 1131 ± 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: 0.086
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No