Information card for entry 7112616

Structure parameters

• Formula: C14 H11 F6 N5 O6 S3
• Calculated formula: C14 H11 F6 N5 O6 S3
• SMILES: s1nc(/N=C(\N)c2[nH+]cccc2)c2[n+]1cccc2.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Non-innocent pyridyl nitrogens: unprecedented interconversion of N-bridgehead-thiadiazolium salts and thiatriazine in the generation of thiatriazinyl
• Authors of publication: Alicea A. Leitch; Ilia Korobkov; Abdeljalil Assoud; Jaclyn L. Brusso
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4934
• a: 9.1987 ± 0.0003 Å
• b: 9.8364 ± 0.0003 Å
• c: 11.7652 ± 0.0004 Å
• α: 94.5844 ± 0.0016°
• β: 102.657 ± 0.0017°
• γ: 92.0173 ± 0.0017°
• Cell volume: 1033.82 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0652
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No