Crystallography Open Database

Information card for entry 1548849

Preview

Coordinates	1548849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H8 F3 Li N4 O4
Calculated formula	C6 H8 F3 Li N4 O4
SMILES	FC(F)(F)c1[n-]c(c(n1)C#[N][Li]([OH2])([OH2])[OH2])C#N.O
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	9.0805 ± 0.0012 Å
b	6.7141 ± 0.0006 Å
c	18.9826 ± 0.0018 Å
α	90°
β	91.321 ± 0.009°
γ	90°
Cell volume	1157 ± 0.2 Å³
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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
206065 (current)	2018-02-02	cif/ Adding structures of 1548845, 1548846, 1548847, 1548848, 1548849, 1548850, 1548851, 1548852 via cif-deposit CGI script.	1548849.cif