Information card for entry 4324787

Structure parameters

• Chemical name: 5,6,8-trifluoro-3λ^4^σ^2^,1,2,4-benzothiaselenadiazine
• Formula: C6 H F3 N2 S Se
• Calculated formula: C6 H F3 N2 S Se
• SMILES: [Se]1c2c(N=S=N1)c(F)c(F)cc2F
• 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: 25.52 ± 0.003 Å
• b: 3.8358 ± 0.0005 Å
• c: 31.309 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3064.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No