Information card for entry 7125806

Structure parameters

• Chemical name: C20 H18 N4 S4, Cl4 Ga
• Formula: C20 H18 Cl4 Ga N4 S4
• Calculated formula: C20 H18.5 Cl4 Ga 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: 15.6419 ± 0.0011 Å
• b: 6.7683 ± 0.0005 Å
• c: 25.762 ± 0.003 Å
• α: 90°
• β: 100.258 ± 0.005°
• γ: 90°
• Cell volume: 2683.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.2633
• Weighted residual factors for all reflections included in the refinement: 0.2951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No