Crystallography Open Database

Information card for entry 2311521

Preview

Coordinates	2311521.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	chloranilic acid‒2-carboxyquinoline (1/2) dihydrate
Formula	C26 H20 Cl2 N2 O10
Calculated formula	C26 H20 Cl2 N2 O10
SMILES	C1(=O)C(=C(C(=O)C(=C1O)Cl)O)Cl.C(=O)(c1ccc2ccccc2[nH+]1)[O-].O=C([O-])c1ccc2ccccc2[nH+]1.O.O
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	4.4745 ± 0.0002 Å
b	10.5448 ± 0.0008 Å
c	13.6111 ± 0.0006 Å
α	96.652 ± 0.004°
β	94.109 ± 0.003°
γ	99.009 ± 0.004°
Cell volume	627.37 ± 0.06 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0722
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1388
Weighted residual factors for all reflections included in the refinement	0.1493
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
245953 (current)	2019-12-25	cif/ Adding structures of 2311520, 2311521 via cif-deposit CGI script.	2311521.cif