Crystallography Open Database

Information card for entry 2311520

Preview

Coordinates	2311520.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(2-carboxypyridinium) chloranilate dihydrate‒bis(pyridinium-2-carboxylate) chloranilic acid dihydrate (1/1)
Formula	C18 H16 Cl2 N2 O10
Calculated formula	C18 H16 Cl2 N2 O10
Title of publication	Crystal structures of two 1:2 dihydrate compounds of chloranilic acid with 2-carb-oxy-pyridine and 2-carb-oxy-quinoline.
Authors of publication	Gotoh, Kazuma; Ishida, Hiroyuki
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1840 - 1844
a	15.1028 ± 0.001 Å
b	3.6851 ± 0.0003 Å
c	17.5689 ± 0.0013 Å
α	90°
β	101.871 ± 0.003°
γ	90°
Cell volume	956.89 ± 0.12 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0332
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
245953 (current)	2019-12-25	cif/ Adding structures of 2311520, 2311521 via cif-deposit CGI script.	2311520.cif