Information card for entry 4324790

Structure parameters

• Chemical name: 1,2,3,4,8,9,10,11-octafluoro-7',14'- dibenzo[d,i][1,2,6,7,3,8]tetrathiadiazecine
• Formula: C12 H2 F8 N2 S4
• Calculated formula: C12 H2 F8 N2 S4
• SMILES: N1SSc2c(c(c(c(c2F)F)F)F)NSSc2c1c(c(c(c2F)F)F)F
• 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: 12.166 ± 0.003 Å
• b: 5.389 ± 0.001 Å
• c: 12.325 ± 0.003 Å
• α: 90°
• β: 111.33 ± 0.01°
• γ: 90°
• Cell volume: 752.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No