Information card for entry 1514247

Structure parameters

• Chemical name: (G2)2-LiTDI
• Formula: C18 H28 F3 Li N4 O6
• Calculated formula: C18 H28 F3 Li N4 O6
• SMILES: [n-]1c(c(nc1C(F)(F)F)C#N)C#N.[Li]1234([O](C)CC[O]1CC[O]2C)[O](C)CC[O]3CC[O]4C
• Title of publication: Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI
• Authors of publication: McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 15
• Pages of publication: 7781
• a: 15.741 ± 0.004 Å
• b: 16.454 ± 0.005 Å
• c: 18.665 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4834 ± 2 ų
• Cell temperature: 198 K
• Ambient diffraction temperature: 198 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2137
• Weighted residual factors for all reflections included in the refinement: 0.2423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No