Crystallography Open Database

Information card for entry 2311443

Preview

Coordinates	2311443.cif
Original IUCr paper	HTML

Structure parameters

Common name	bis(3-hyroxypyridinium) chloranilate
Chemical name	Bis(3-hyroxypyridinium) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate
Formula	C16 H12 Cl2 N2 O6
Calculated formula	C16 H12 Cl2 N2 O6
SMILES	C1(=C([O-])C(=O)C(=C([O-])C1=O)Cl)Cl.c1c(ccc[nH+]1)O.Oc1c[nH+]ccc1
Title of publication	Crystal structures of three hydrogen-bonded 1:2 compounds of chloranilic acid with 2-pyridone, 3-hy-droxy-pyridine and 4-hyroxypyridine.
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 10
Pages of publication	1546 - 1550
a	8.3659 ± 0.0006 Å
b	8.5492 ± 0.0006 Å
c	11.7087 ± 0.0008 Å
α	90°
β	106.968 ± 0.003°
γ	90°
Cell volume	800.97 ± 0.1 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 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	0.0294
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245890 (current)	2019-12-25	cif/ Adding structures of 2311442, 2311443, 2311444 via cif-deposit CGI script.	2311443.cif