Crystallography Open Database

Information card for entry 7216058

Preview

Coordinates	7216058.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6,6'-diisoquinolin-2,2'-ium dichloride dihydrate
Chemical name	6,6'-diisoquinolin-2,2'-ium dichloride dihydrate
Formula	C18 H18 Cl2 N2 O2
Calculated formula	C18 H18 Cl2 N2 O2
Title of publication	Hydrogen-bonding, π-stacking and Cl—anion‒π interactions of linear bipyridinium cations with phosphate, chloride and [CoCl4]2‒ anions
Authors of publication	Dorn, Thomas; Janiak, Christoph; Abu-Shandi, Khalid
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	106
Pages of publication	633
a	4.9715 ± 0.0019 Å
b	9.162 ± 0.004 Å
c	10.233 ± 0.004 Å
α	109.757 ± 0.007°
β	92.325 ± 0.007°
γ	98.082 ± 0.007°
Cell volume	432.4 ± 0.3 Å³
Cell temperature	207 ± 2 K
Ambient diffraction temperature	207 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1561
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	0.815
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoK\α
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180491 (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 7/21/60.	7216058.cif
114326	2014-05-23	cif/ Adding structures of 7216056, 7216057, 7216058, 7216059, 7216060 via cif-deposit CGI script.	7216058.cif