Crystallography Open Database

Information card for entry 1548845

Preview

Coordinates	1548845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 F3 Li N4 O6
Calculated formula	C16 H22 F3 Li N4 O6
SMILES	FC(F)(F)c1[n-]c(c(n1)C#N)C#N.[Li]123([OH2])[O]4CC[O]1CC[O]2CC[O]3CCOCC4
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	12.4709 ± 0.0003 Å
b	8.2509 ± 0.0002 Å
c	20.2761 ± 0.0007 Å
α	90°
β	91.312 ± 0.002°
γ	90°
Cell volume	2085.79 ± 0.1 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 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	0.0587
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1548845.cif