Information card for entry 1548846

Structure parameters

• Formula: C36 H54 F6 Li2 N8 O15
• Calculated formula: C36 H54 F6 Li2 N8 O15
• SMILES: FC(F)(F)c1[n-]c(c(n1)C#N)C#N.FC(F)(F)c1[n-]c(c(n1)C#N)C#N.[Li]12([OH2])([O]3CC[O]1CC[O]2CCOCCOCCOCC3)[OH2][Li]12([OH2])[O]3CC[O]1CC[O]2CCOCCOCCOCC3
• 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: 14.2835 ± 0.0003 Å
• b: 17.9913 ± 0.0004 Å
• c: 18.1462 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4663.19 ± 0.18 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No