Information card for entry 4513079

Structure parameters

• Formula: C31 H27 Br5 N12 S2
• Calculated formula: C31 H27 Br5 N12 S2
• Title of publication: 1,2,4,6-Thiatriazinyl Radicals and Dimers: Structural and Electronic Tuning through Heteroaromatic Substituent Modification
• Authors of publication: Yutronkie, Nathan J.; Leitch, Alicea A.; Korobkov, Ilia; Brusso, Jaclyn L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 2524
• a: 9.9574 ± 0.0003 Å
• b: 12.1849 ± 0.0003 Å
• c: 16.3791 ± 0.0004 Å
• α: 110.482 ± 0.0016°
• β: 92.7861 ± 0.0017°
• γ: 97.4104 ± 0.0017°
• Cell volume: 1836.67 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No