Information card for entry 7133006

Structure parameters

• Common name: TEAVSTzw
• Formula: C9 H19 F3 N2 O4 S2
• Calculated formula: C9 H19 F3 N2 O4 S2
• SMILES: S(=O)([O-])(=NS(=O)(=O)CC[N+](CC)(CC)CC)C(F)(F)F
• Title of publication: Solvent-free transformation of protic ionic liquids into zwitterions.
• Authors of publication: Nakazono, Yosuke; Inoue, Ryota; Sumitani, Ryo; Mochida, Tomoyuki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 44
• Pages of publication: 5711 - 5714
• a: 9.52 ± 0.002 Å
• b: 8.588 ± 0.002 Å
• c: 18.645 ± 0.005 Å
• α: 90°
• β: 99.465 ± 0.004°
• γ: 90°
• Cell volume: 1503.6 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.1521
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.686
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No