Information card for entry 7044711

Structure parameters

• Formula: C13 H7 Cl F3 N3 O3 S4
• Calculated formula: C13 H7 Cl F3 N3 O3 S4
• SMILES: Clc1cc2[s+]c3cc4SSN=c4n(c3nc2cc1)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: 7.4918 ± 0.0004 Å
• b: 21.1396 ± 0.0009 Å
• c: 11.7057 ± 0.001 Å
• α: 90°
• β: 94.745 ± 0.007°
• γ: 90°
• Cell volume: 1847.5 ± 0.2 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.1117
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.2731
• Weighted residual factors for all reflections included in the refinement: 0.2889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No