Information card for entry 1548153

Structure parameters

• Formula: C10 H8 F3 N4 Na O
• Calculated formula: C10 H8 F3 N4 Na O
• SMILES: c1(C(F)(F)F)[n-]c(c(n1)C#N)C#N.[Na+].O1CCCC1
• Title of publication: Coordination Abilities of 4,5-Dicyano-2-(trifluoromethyl)imidazolate Anion toward Sodium Cation: Structural and Spectroscopic Studies of Solid and Liquid Glyme-Solvated Electrolyte Systems
• Authors of publication: Dranka, Maciej; Żukowska, Grażyna Z.; Jankowski, Piotr; Plewa-Marczewska, Anna; Trzeciak, Tomasz; Zachara, Janusz
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 48
• Pages of publication: 26713
• a: 16.0906 ± 0.0002 Å
• b: 8.8916 ± 0.0001 Å
• c: 16.8789 ± 0.0002 Å
• α: 90°
• β: 94.97 ± 0.001°
• γ: 90°
• Cell volume: 2405.8 ± 0.05 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0349
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No