Crystallography Open Database

Information card for entry 1511790

Preview

Coordinates	1511790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H20 B F2 Li O8
Calculated formula	C10 H20 B F2 Li O8
SMILES	[Li]123([O]=C4O[B](OC4=[O]1)(F)F)([O](C)CC[O]2C)[O](C)CC[O]3C
Title of publication	Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes
Authors of publication	Han, Sang-Don; Allen, Joshua L.; Jónsson, Erlendur; Johansson, Patrik; McOwen, Dennis W.; Boyle, Paul D.; Henderson, Wesley A.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2013
Journal volume	117
Journal issue	11
Pages of publication	5521
a	25.731 ± 0.008 Å
b	8.467 ± 0.003 Å
c	16.921 ± 0.004 Å
α	90°
β	118.327 ± 0.01°
γ	90°
Cell volume	3245 ± 1.7 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1511790.cif
132051	2015-02-19	cif/1/51/17/ (antanas@koala.ibt.lt) Fixing author name for CIFs 1511785, 1511786, 1511787, 1511788, 1511789, 1511790, 1511791, 1511792, 1511793.	1511790.cif
85709	2013-05-07	cif/ Adding structures of 1511790 via cif-deposit CGI script.	1511790.cif