Crystallography Open Database

Information card for entry 1513734

Preview

Coordinates	1513734.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H9 Br6 N
Calculated formula	C18 H9 Br6 N
SMILES	Brc1ccc(c(c1)Br)N(c1ccc(cc1Br)Br)c1ccc(cc1Br)Br
Title of publication	A fast, inexpensive method for predicting overcharge performance in lithium-ion batteries
Authors of publication	Odom, Susan A.; Ergun, Selin; Poudel, Pramod P.; Parkin, Sean R.
Journal of publication	Energy & Environmental Science
Year of publication	2014
Journal volume	7
Journal issue	2
Pages of publication	760
a	8.1254 ± 0.0001 Å
b	18.6567 ± 0.0002 Å
c	26.9854 ± 0.0004 Å
α	90°
β	96.5869 ± 0.0006°
γ	90°
Cell volume	4063.8 ± 0.09 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	4
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	0.091
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0628
Weighted residual factors for all reflections included in the refinement	0.0728
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.	1513734.cif
105571	2014-03-12	cif/ Adding structures of 1513734 via cif-deposit CGI script.	1513734.cif