Information card for entry 1548149

Structure parameters

• Formula: C16 H22 F3 N4 Na O5
• Calculated formula: C16 H22 F3 N4 Na O5
• SMILES: c1(C(F)(F)F)[n-]c(c(n1)C#N)C#N.[Na]1234[O](C)CC[O]1CC[O]2CC[O]3CC[O]4C
• 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: 15.02929 ± 0.00014 Å
• b: 22.3663 ± 0.0002 Å
• c: 25.749 ± 0.0002 Å
• α: 90.0006 ± 0.0008°
• β: 90.0093 ± 0.0007°
• γ: 102.862 ± 0.0008°
• Cell volume: 8438.34 ± 0.13 ų
• Cell temperature: 100 ± 0.4 K
• Ambient diffraction temperature: 100 ± 0.4 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: 0.0593
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No