Crystallography Open Database

Information card for entry 7045144

Preview

Coordinates	7045144.cif

Structure parameters

Common name	1,2,3-triethylimidazolium bistrifluoromethansulfonylimide
Formula	C11 H17 F6 N3 O4 S2
Calculated formula	C11 H17 F6 N3 O4 S2
SMILES	S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.n1(c([n+](cc1)CC)CC)CC
Title of publication	Crystal structures of imidazolium bis(trifluoromethanesulfonyl)imide 'ionic liquid' salts: The first organic salt with a cis-TFSI anion conformation
Authors of publication	John David Holbrey; W. Matthew Reichert; Robin D. Rogers
Journal of publication	Daltaon Transactions
Year of publication	2004
Pages of publication	2267 - 2271
a	13.353 ± 0.011 Å
b	8.368 ± 0.007 Å
c	17.113 ± 0.014 Å
α	90°
β	109.432 ± 0.013°
γ	90°
Cell volume	1803 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0596
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1379
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
204483 (current)	2017-12-22	cif/ Adding structures of 7045144 via cif-deposit CGI script.	7045144.cif