Crystallography Open Database

Information card for entry 1511788

Preview

Coordinates	1511788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 B2 F4 Li2 O17
Calculated formula	C13 H18 B2 F4 Li2 O17
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	8.1606 ± 0.0002 Å
b	10.7284 ± 0.0002 Å
c	12.8309 ± 0.0003 Å
α	90°
β	94.6107 ± 0.0012°
γ	90°
Cell volume	1119.71 ± 0.04 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 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	0.0606
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
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.	1511788.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.	1511788.cif
85707	2013-05-07	cif/ Adding structures of 1511788 via cif-deposit CGI script.	1511788.cif