Information card for entry 4513075

Structure parameters

• Formula: C12 H8 N5 S
• Calculated formula: C12 H8 N5 S
• SMILES: S1[N]C(=NC(=N1)c1ncccc1)c1ncccc1
• 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: 8.3797 ± 0.0003 Å
• b: 10.5524 ± 0.0003 Å
• c: 13.0609 ± 0.0004 Å
• α: 81.4929 ± 0.0012°
• β: 84.0073 ± 0.0013°
• γ: 75.1622 ± 0.0012°
• Cell volume: 1101.45 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No