Information card for entry 1548848

Structure parameters

• Formula: C6 H6 F3 Li N4 O3
• Calculated formula: C6 H6 F3 Li N4 O3
• SMILES: c1(C(F)(F)F)nc(c(C#N)n1[Li]([OH2])([OH2])[OH2])C#N
• 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: 6.9332 ± 0.0004 Å
• b: 9.311 ± 0.0005 Å
• c: 15.6864 ± 0.0008 Å
• α: 90°
• β: 91.59 ± 0.005°
• γ: 90°
• Cell volume: 1012.25 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0583
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No