Crystallography Open Database

Information card for entry 7216060

Preview

Coordinates	7216060.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,4'-bipyridin-1,1'-ium bis(dihydrogenphosphate) dihydrate
Formula	C10 H18 N2 O10 P2
Calculated formula	C10 H18 N2 O10 P2
SMILES	[nH+]1ccc(cc1)c1cc[nH+]cc1.P(=O)([O-])(O)O.P(=O)([O-])(O)O.O.O
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	18.9374 ± 0.0018 Å
b	9.0233 ± 0.0009 Å
c	9.4739 ± 0.0009 Å
α	90°
β	92.801 ± 0.002°
γ	90°
Cell volume	1616.9 ± 0.3 Å³
Cell temperature	205 ± 2 K
Ambient diffraction temperature	205 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	0.941
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7216060.cif
114326	2014-05-23	cif/ Adding structures of 7216056, 7216057, 7216058, 7216059, 7216060 via cif-deposit CGI script.	7216060.cif