Information card for entry 1548845

Structure parameters

• Formula: C16 H22 F3 Li N4 O6
• Calculated formula: C16 H22 F3 Li N4 O6
• SMILES: FC(F)(F)c1[n-]c(c(n1)C#N)C#N.[Li]123([OH2])[O]4CC[O]1CC[O]2CC[O]3CCOCC4
• Title of publication: Snapshots of the Hydrolysis of Lithium 4,5-Dicyanoimidazolate‒Glyme Solvates. Impact of Water Molecules on Aggregation Processes in Lithium-Ion Battery Electrolytes
• Authors of publication: Dranka, Maciej; Jankowski, Piotr; Żukowska, Grażyna Z.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2018
• a: 12.4709 ± 0.0003 Å
• b: 8.2509 ± 0.0002 Å
• c: 20.2761 ± 0.0007 Å
• α: 90°
• β: 91.312 ± 0.002°
• γ: 90°
• Cell volume: 2085.79 ± 0.1 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No