Crystallography Open Database

Information card for entry 2238615

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Structure parameters

Chemical name	1-(3-Carboxylatophenyl)-4,4'-bipyridin-1-ium dihydrate
Formula	C17 H16 N2 O4
Calculated formula	C17 H16 N2 O4
SMILES	O=C([O-])c1cccc([n+]2ccc(c3ccncc3)cc2)c1.O.O
Title of publication	1-(3-Carboxylatophenyl)-4,4'-bipyridin-1-ium dihydrate
Authors of publication	Fan, Mengchan; Yao, Zhenguo; Li, Chen; Fu, Zhiyong
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1503
a	7.87 ± 0.0016 Å
b	10.09 ± 0.002 Å
c	10.25 ± 0.002 Å
α	81.36 ± 0.03°
β	73.13 ± 0.03°
γ	74.64 ± 0.03°
Cell volume	748.7 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.1723
Goodness-of-fit parameter for all reflections included in the refinement	1.183
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238615.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238615.cif
89555	2013-11-06	cif/ Adding structures of 2238615 via cif-deposit CGI script.	2238615.cif