Information card for entry 1548850

Structure parameters

• Formula: C12 H12 F6 Li2 N8 O6
• Calculated formula: C12 H12 F6 Li2 N8 O6
• SMILES: O.O.[Li]1([OH2])([OH2])[N]#Cc2nc(C(F)(F)F)[n-]c2C#[N][Li]([OH2])([OH2])[N]#Cc2nc(C(F)(F)F)[n-]c2C#[N]1
• 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: 7.3838 ± 0.0005 Å
• b: 8.5505 ± 0.0005 Å
• c: 9.9562 ± 0.0006 Å
• α: 112.61 ± 0.006°
• β: 109.205 ± 0.006°
• γ: 93.78 ± 0.005°
• Cell volume: 534.47 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No