Crystallography Open Database

Information card for entry 7230159

Preview

Coordinates	7230159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10 Cl2 N3 O4
Calculated formula	C16 H10 Cl2 N3 O4
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	19.9026 ± 0.0002 Å
b	6.7671 ± 0.0001 Å
c	23.9113 ± 0.0002 Å
α	90°
β	104.552 ± 0.001°
γ	90°
Cell volume	3117.13 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	0.898
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
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.	7230159.cif
206440	2018-02-15	cif/ Adding structures of 7230151, 7230152, 7230153, 7230154, 7230155, 7230156, 7230157, 7230158, 7230159, 7230160 via cif-deposit CGI script.	7230159.cif