Information card for entry 1518776

Structure parameters

• Formula: C12 H18 F12 N3 Na O9 S4
• Calculated formula: C12 H18 F12 N3 Na O9 S4
• SMILES: S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F.S(=O)([O-])(C(F)(F)F)=NS(=O)(=O)C(F)(F)F.[Na+].O(CC[N+]1(CCCC1)C)C
• Title of publication: Crystalline Complexes of Pyr12O1TFSI-Based Ionic Liquid Electrolytes
• Authors of publication: Giffin, Guinevere A.; Tannert, Jens; Jeong, Sangsik; Uhl, Werner; Passerini, Stefano
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 11
• Pages of publication: 5878
• a: 11.703 ± 0.0007 Å
• b: 10.8732 ± 0.0006 Å
• c: 20.5169 ± 0.0012 Å
• α: 90°
• β: 92.636 ± 0.002°
• γ: 90°
• Cell volume: 2608 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0498
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No