Crystallography Open Database

Information card for entry 7214884

Preview

Coordinates	7214884.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 Cl4 N2 O2
Calculated formula	C8 H7 Cl4 N2 O2
SMILES	C1(=O)C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl.C(#N)C.[NH4+]
Title of publication	Temperature induced reversible structural and magnetic changes in a crystal of tetrachlorosemiquinone anion radical
Authors of publication	Molčanov, Krešimir; Kojić-Prodić, Biserka; Babić, Darko; Pajić, Damir; Novosel, Nikolina; Zadro, Krešo
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	23
Pages of publication	7958
a	3.7932 ± 0.0002 Å
b	16.7161 ± 0.0006 Å
c	8.8555 ± 0.0003 Å
α	90°
β	100.817 ± 0.004°
γ	90°
Cell volume	551.53 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.1931
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
180479 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/48.	7214884.cif
110987	2014-04-20	cif/ Adding structures of 7214882, 7214883, 7214884 via cif-deposit CGI script.	7214884.cif