Crystallography Open Database

Information card for entry 1518283

Preview

Coordinates	1518283.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2-9-DMPHEN)2-LiTFSI
Formula	C30 H24 F6 Li N5 O4 S2
Calculated formula	C30 H24 F6 Li N5 O4 S2
SMILES	[Li]12([n]3c(ccc4ccc5ccc([n]1c5c34)C)C)[n]1c(ccc3ccc4ccc([n]2c4c13)C)C.S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F
Title of publication	Solvate structures and spectroscopic characterization of LiTFSI electrolytes.
Authors of publication	Seo, Daniel M.; Boyle, Paul D.; Sommer, Roger D.; Daubert, James S.; Borodin, Oleg; Henderson, Wesley A.
Journal of publication	The journal of physical chemistry. B
Year of publication	2014
Journal volume	118
Journal issue	47
Pages of publication	13601 - 13608
a	13.66 ± 0.006 Å
b	15.166 ± 0.007 Å
c	16.582 ± 0.005 Å
α	90°
β	116.833 ± 0.007°
γ	90°
Cell volume	3065 ± 2 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	1518283.cif
131409	2015-02-07	cif/ Updating files of 1518282, 1518283, 1518284, 1518285 Original log message: Adding full bibliography for 1518282--1518285.cif.	1518283.cif
127730	2014-11-21	cif/ Adding structures of 1518282, 1518283, 1518284, 1518285 via cif-deposit CGI script.	1518283.cif