Information card for entry 1518283

Structure parameters

• Chemical name: (2-9-DMPHEN)2-LiTFSI
• Formula: C30 H24 F6 Li N5 O4 S2
• Calculated formula: C30 H24 F6 Li N5 O4 S2
• SMILES: [Li]12([n]3c(ccc4ccc5ccc([n]1c5c34)C)C)[n]1c(ccc3ccc4ccc([n]2c4c13)C)C.S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F
• Title of publication: Solvate structures and spectroscopic characterization of LiTFSI electrolytes.
• Authors of publication: Seo, Daniel M.; Boyle, Paul D.; Sommer, Roger D.; Daubert, James S.; Borodin, Oleg; Henderson, Wesley A.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 47
• Pages of publication: 13601 - 13608
• a: 13.66 ± 0.006 Å
• b: 15.166 ± 0.007 Å
• c: 16.582 ± 0.005 Å
• α: 90°
• β: 116.833 ± 0.007°
• γ: 90°
• Cell volume: 3065 ± 2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• 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: 0.0628
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No