Information card for entry 7062954

Structure parameters

• Common name: NEt4ACPFSA
• Formula: C12 H20 F6 N2 O4 S2
• Calculated formula: C12 H20 F6 N2 O4 S2
• SMILES: S1(=O)(=O)N=S([O-])(=O)C(F)(F)C(F)(F)C1(F)F.[N+](CC)(CC)(CC)CC=C
• Title of publication: Ionic plastic crystals and ionic liquids containing quaternary cations with alkenyl substituents: chemical phase transformations by bromine vapor
• Authors of publication: Nakazono, Yosuke; Inoue, Ryota; Sumitani, Ryo; Mochida, Tomoyuki
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 5
• Pages of publication: 2219 - 2225
• a: 23.447 ± 0.006 Å
• b: 10.992 ± 0.003 Å
• c: 17.992 ± 0.007 Å
• α: 90°
• β: 127.576 ± 0.003°
• γ: 90°
• Cell volume: 3675 ± 2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No