Information card for entry 1548147

Structure parameters

• Formula: C16 H20 F3 N4 Na O5
• Calculated formula: C16 H20 F3 N4 Na O5
• SMILES: [Na]12345([F]C(F)(F)c6n5c(c(n6)C#N)C#N)[O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5
• 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: 9.52266 ± 0.00009 Å
• b: 9.79219 ± 0.0001 Å
• c: 21.7134 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2024.72 ± 0.03 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 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: 0.0226
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No