Crystallography Open Database

Information card for entry 7206336

7206335 << 7206336 >> 7206337

Preview

Coordinates	7206336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 Br4 O2
Calculated formula	C6 Br4 O2
SMILES	C1(=C(C(=O)C(=C(C1=O)Br)Br)Br)Br
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	9.0589 ± 0.0003 Å
b	6.197 ± 0.0002 Å
c	8.6426 ± 0.0003 Å
α	90°
β	105.932 ± 0.003°
γ	90°
Cell volume	466.54 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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.	7206336.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206336.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206336.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.	7206336.cif