Information card for entry 7044708

Structure parameters

• Formula: C13 H15 F3 N6 O3 S2
• Calculated formula: C13 H15 F3 N6 O3 S2
• SMILES: S(c1[n+](c(N)ccc1)C)c1nccnc1N.S(=O)(=O)([O-])C(F)(F)F.N#CC
• Title of publication: Synthesis of new hybrid 1,4-thiazinyl-1,2,3-dithiazolyl radicals via Smiles rearrangement
• Authors of publication: Vasko, Petra; Hurmalainen, Juha; Mansikkamäki, Akseli; Peuronen, Anssi; Mailman, Aaron; Tuononen, Heikki M.
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• a: 6.2134 ± 0.0004 Å
• b: 10.3216 ± 0.0007 Å
• c: 14.0396 ± 0.0009 Å
• α: 86.713 ± 0.006°
• β: 78.198 ± 0.006°
• γ: 89.864 ± 0.006°
• Cell volume: 879.87 ± 0.1 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No