Crystallography Open Database

Information card for entry 1518776

Preview

Coordinates	1518776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 F12 N3 Na O9 S4
Calculated formula	C12 H18 F12 N3 Na O9 S4
SMILES	S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F.S(=O)([O-])(C(F)(F)F)=NS(=O)(=O)C(F)(F)F.[Na+].O(CC[N+]1(CCCC1)C)C
Title of publication	Crystalline Complexes of Pyr12O1TFSI-Based Ionic Liquid Electrolytes
Authors of publication	Giffin, Guinevere A.; Tannert, Jens; Jeong, Sangsik; Uhl, Werner; Passerini, Stefano
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2015
Journal volume	119
Journal issue	11
Pages of publication	5878
a	11.703 ± 0.0007 Å
b	10.8732 ± 0.0006 Å
c	20.5169 ± 0.0012 Å
α	90°
β	92.636 ± 0.002°
γ	90°
Cell volume	2608 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
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	0.0498
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518776.cif
134848	2015-04-04	cif/ Updating files of 1518776, 1518777 Original log message: Adding full bibliography for 1518776--1518777.cif.	1518776.cif
133051	2015-03-05	cif/ Adding structures of 1518776 via cif-deposit CGI script.	1518776.cif