Crystallography Open Database

Information card for entry 7227824

Preview

Coordinates	7227824.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 Cl2 Li N2 O5
Calculated formula	C8 H6 Cl2 Li N2 O5
SMILES	[Li]([O]=C1C(=C(C(=O)C(=C1Cl)Cl)C#N)C#N)([OH2])([OH2])[OH2]
Title of publication	Spin pairing, electrostatic and dipolar interactions influence stacking of radical anions in alkali salts of 4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (DDQ)
Authors of publication	Molčanov, Krešimir; Kojić-Prodić, Biserka
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	13
Pages of publication	1801
a	7.975 ± 0.0012 Å
b	8.0294 ± 0.0013 Å
c	10.4361 ± 0.0014 Å
α	94.183 ± 0.012°
β	106.05 ± 0.013°
γ	110.302 ± 0.014°
Cell volume	591.66 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.1705
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
195028 (current)	2017-04-05	cif/ Updating files of 7227819, 7227820, 7227821, 7227822, 7227823, 7227824 Original log message: Adding full bibliography for 7227819--7227824.cif.	7227824.cif
194114	2017-03-09	cif/ Adding structures of 7227819, 7227820, 7227821, 7227822, 7227823, 7227824 via cif-deposit CGI script.	7227824.cif