Information card for entry 4513077

Structure parameters

• Formula: C10 H7 N3 O S3
• Calculated formula: C10 H7 N3 O S3
• 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: 9.3997 ± 0.0012 Å
• b: 4.2844 ± 0.0005 Å
• c: 14.2053 ± 0.0016 Å
• α: 90°
• β: 91.627 ± 0.004°
• γ: 90°
• Cell volume: 571.85 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No