Information card for entry 7219027

Structure parameters

• Formula: C13 H24 F3 K O9 S
• Calculated formula: C13 H24 F3 K O9 S
• SMILES: [K]12345[O]6CC[O]5CC[O]4CC[O]3CC[O]2CC[O]1CC6.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Pentaglyme-K salt binary mixtures: phase behavior, solvate structures, and physicochemical properties.
• Authors of publication: Mandai, Toshihiko; Tsuzuki, Seiji; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 2838 - 2849
• a: 8.6188 ± 0.0006 Å
• b: 16.5613 ± 0.001 Å
• c: 14.2025 ± 0.0011 Å
• α: 90°
• β: 95.439 ± 0.004°
• γ: 90°
• Cell volume: 2018.1 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No