Crystallography Open Database

Information card for entry 7206339

7206338 << 7206339 >> 7206340

Preview

Coordinates	7206339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 Br4 Na O2
Calculated formula	C6 Br4 Na O2
SMILES	C1(=O)C(=C(C(=O)C(=C1Br)Br)Br)Br.[Na+]
Title of publication	Stabilisation of tetrabromo- and tetrachlorosemiquinone (bromanil and chloranil) anion radicals in crystals
Authors of publication	Molčanov, Krešimir; Kojić-Prodić, Biserka; Babić, Darko; Žilić, Dijana; Rakvin, Boris
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	16
Pages of publication	5170
a	8.1909 ± 0.0003 Å
b	3.6689 ± 0.0003 Å
c	15.5125 ± 0.0006 Å
α	90°
β	97.712 ± 0.003°
γ	90°
Cell volume	461.96 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.2649
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54179 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180394 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/63.	7206339.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206339.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206339.cif
23607	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7206336, 7206337, 7206338, 7206339, 7206340, 7206341, 7206342 via cif-deposit CGI script.	7206339.cif