Information card for entry 7125809

Structure parameters

• Chemical name: 4,10-di-tert-butyl-bis([1,2,3]dithiazolo)[5,4-a:5',4'-h]phenazinediium bis(tetrachlorogallate), solvate with toluene
• Formula: C32 H20 Cl8 Ga2 N4 S4
• Calculated formula: C32 H20 Cl8 Ga2 N4 S4
• 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: 7.196 ± 0.003 Å
• b: 10.589 ± 0.004 Å
• c: 15.296 ± 0.007 Å
• α: 100.19 ± 0.014°
• β: 99.014 ± 0.015°
• γ: 98.771 ± 0.015°
• Cell volume: 1113.3 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1249
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.2072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No