Information card for entry 1514249

Structure parameters

• Chemical name: (AN)2-LiTDI
• Formula: C20 H12 F6 Li2 N12
• Calculated formula: C20 H12 F6 Li2 N12
• SMILES: [Li]1([N]#CC)([N]#CC)n2c(c(nc2C(F)(F)F)C#N)C#[N][Li]([N]#CC)([N]#CC)n2c(c(nc2C(F)(F)F)C#N)C#[N]1
• 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: 8.521 ± 0.003 Å
• b: 8.659 ± 0.003 Å
• c: 10.512 ± 0.003 Å
• α: 100.382 ± 0.015°
• β: 101.817 ± 0.015°
• γ: 113.835 ± 0.012°
• Cell volume: 663.8 ± 0.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No