Crystallography Open Database

Information card for entry 7230154

Preview

Coordinates	7230154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H6 Cl2 N3 O2
Calculated formula	C13 H6 Cl2 N3 O2
SMILES	ClC1=C(Cl)C(=O)C(=C(C1=O)C#N)C#N.[nH+]1ccccc1
Title of publication	Probing semiconductivity in crystals of stable semiquinone radicals: organic salts of 5,6-dichloro-2,3-dicyanosemiquinone (DDQ) radical anions
Authors of publication	Molčanov, Krešimir; Stalke, Dietmar; Šantić, Ana; Demeshko, Serhiy; Stilinović, Vladimir; Mou, Zhongyu; Kertesz, Miklos; Kojić-Prodić, Biserka
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	13
Pages of publication	1862
a	7.1343 ± 0.0007 Å
b	15.894 ± 0.0014 Å
c	11.519 ± 0.0011 Å
α	90°
β	98.678 ± 0.008°
γ	90°
Cell volume	1291.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0527
Weighted residual factors for all reflections included in the refinement	0.1669
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
229055 (current)	2019-11-17	cif/ Updating files of 7230151, 7230152, 7230153, 7230154, 7230155, 7230156, 7230157, 7230158, 7230159, 7230160 Original log message: Adding full bibliography for 7230151--7230160.cif.	7230154.cif
206440	2018-02-15	cif/ Adding structures of 7230151, 7230152, 7230153, 7230154, 7230155, 7230156, 7230157, 7230158, 7230159, 7230160 via cif-deposit CGI script.	7230154.cif