Information card for entry 7125807

Structure parameters

• Chemical name: 4,7-di-tert-butylbis[1,2,3]dithiazolo[4'5':3,4;5',4':8,9]dibenzo [c,e][1?4?2,2,7]thiadiazepine
• Formula: C20 H20 N4 S5
• Calculated formula: C20 H20 N4 S5
• 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: 26.008 ± 0.005 Å
• b: 7.0295 ± 0.0014 Å
• c: 14.98 ± 0.003 Å
• α: 90°
• β: 120.32 ± 0.03°
• γ: 90°
• Cell volume: 2364.1 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No