Crystallography Open Database

Information card for entry 1548147

Preview

Coordinates	1548147.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
204873 (current)	2018-01-06	cif/ Updating files of 1548146, 1548147, 1548148, 1548149, 1548150, 1548151, 1548152, 1548153 Original log message: Adding full bibliography for 1548146--1548153.cif.	1548147.cif
203463	2017-11-23	cif/ Adding structures of 1548146, 1548147, 1548148, 1548149, 1548150, 1548151, 1548152, 1548153 via cif-deposit CGI script.	1548147.cif