Crystallography Open Database

Information card for entry 7222450

Preview

Coordinates	7222450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H5 Cl2 K O6
Calculated formula	C6 H5 Cl2 K O6
SMILES	[K]([OH2])[OH2].OC2=C(Cl)C(=O)C(=C(Cl)C2=O)[O-]
Title of publication	A polar/πmodel of interactions explains face-to-face stacked quinoid rings: a case study of the crystal of potassium hydrogen chloranilate dihydrate
Authors of publication	Molčanov, Krešimir; Stare, Jernej; Kojić-Prodić, Biserka; Lecomte, Claude; Dahaoui, Slimane; Jelsch, Christian; Wenger, Emmanuel; Šantić, Ana; Zarychta, Bartosz
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	45
Pages of publication	8645
a	9.986 ± 0.009 Å
b	15.21 ± 0.016 Å
c	6.35 ± 0.006 Å
α	90°
β	99.09 ± 0.03°
γ	90°
Cell volume	952.4 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0253
Residual factor for significantly intense reflections	0.013
Weighted residual factors for significantly intense reflections	0.0262
Weighted residual factors for all reflections included in the refinement	0.0272
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222450.cif
173760	2016-01-09	cif/ Updating files of 7222450 Original log message: Adding full bibliography for 7222450.cif.	7222450.cif
160973	2015-10-08	cif/ Adding structures of 7222450 via cif-deposit CGI script.	7222450.cif