Information card for entry 1514248

Structure parameters

• Chemical name: (G3)1-LiTDI
• Formula: C14 H18 F3 Li N4 O4
• Calculated formula: C14 H18 F3 Li N4 O4
• SMILES: [Li]123([O](C)CC[O]1CC[O]2CC[O]3C)n1c(c(nc1C(F)(F)F)C#N)C#N
• 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: 7.2884 ± 0.0015 Å
• b: 14.667 ± 0.004 Å
• c: 17.635 ± 0.004 Å
• α: 90°
• β: 108.341 ± 0.006°
• γ: 90°
• Cell volume: 1789.4 ± 0.7 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• 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: 0.0791
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No