Crystallography Open Database

Information card for entry 1511785

Preview

Coordinates	1511785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H3 B F2 Li N O4
Calculated formula	C4 H3 B F2 Li N O4
SMILES	[B]1(F)(F)OC(=O)C(=O)O1.C(#[N][Li])C
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	8.0325 ± 0.0002 Å
b	6.1722 ± 0.0002 Å
c	14.8786 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	737.65 ± 0.04 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1511785.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.	1511785.cif
85704	2013-05-07	cif/ Adding structures of 1511785 via cif-deposit CGI script.	1511785.cif