Information card for entry 4519186

Structure parameters

• Formula: C22 H24 F2 N O4 P S2
• Calculated formula: C22 H24 F2 N O4 P S2
• SMILES: S(=O)([O-])(F)=NS(=O)(=O)F.[P+](CCCC)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Developing Structural First Principles for Alkylated Triphenylphosphonium-Based Ionic Liquids
• Authors of publication: O’Rourke, Brianna; Lauderback, Clare; Teodoro, Lara I.; Grimm, Morgan; Zeller, Matthias; Mirjafari, Arsalan; Guillet, Gary L.; Hillesheim, Patrick C.
• Journal of publication: ACS Omega
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 47
• Pages of publication: 32285 - 32296
• a: 14.7187 ± 0.0006 Å
• b: 17.5538 ± 0.0007 Å
• c: 18.1439 ± 0.0007 Å
• α: 90°
• β: 93.788 ± 0.002°
• γ: 90°
• Cell volume: 4677.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0599
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No