Information card for entry 4324789

Structure parameters

• Chemical name: benzo[1,2-c:3,4-c': 5,6-c'']tris[1,2,5]thiadiazole
• Formula: C6 N6 S3
• Calculated formula: C6 N6 S3
• SMILES: n1snc2c1c1nsnc1c1nsnc21
• Title of publication: Interaction of 1,3,2,4-Benzodithiadiazines and Their 1-Se Congeners with Ph3P and Some Properties of the Iminophosphorane Products
• Authors of publication: Alexander Yu. Makarov; Vladimir V. Zhivonitko; Arkady G. Makarov; Samat B. Zikirin; Irina Yu. Bagryanskaya; Victor A. Bagryansky; Yuri V. Gatilov; Irina G. Irtegova; Makhmut M. Shakirov; Andrey V. Zibarev
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 3017 - 3027
• a: 14.2167 ± 0.0008 Å
• b: 3.681 ± 0.0002 Å
• c: 7.8017 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 408.28 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No