Information card for entry 7044709

Structure parameters

• Formula: C11 H12 F3 N5 O3 S2
• Calculated formula: C11 H12 F3 N5 O3 S2
• SMILES: S=c1[nH]ccnc1Nc1[n+](c(N)ccc1)C.S(=O)(=O)([O-])C(F)(F)F
• 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: 10.0148 ± 0.0004 Å
• b: 20.0201 ± 0.0006 Å
• c: 8.2625 ± 0.0003 Å
• α: 90°
• β: 110.096 ± 0.005°
• γ: 90°
• Cell volume: 1555.75 ± 0.11 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No