Information card for entry 7125805

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 acetonitrile
• Formula: C24 H26 Cl8 Ga2 N6 S4
• Calculated formula: C24 H26 Cl8 Ga2 N6 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: 17.0008 ± 0.0015 Å
• b: 12.4285 ± 0.0012 Å
• c: 18.4315 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3894.5 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No