Crystallography Open Database

Information card for entry 7205997

7205996 << 7205997 >> 7205998

Preview

Coordinates	7205997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H9 Cl2 N4 Na O6
Calculated formula	C8 H9 Cl2 N4 Na O6
SMILES	ClC1=C([O-])C(=O)C(=C(O)C1=O)Cl.[Na+].O=C(N)N.O=C(N)N
Title of publication	Face-to-face π-stacking in the multicomponent crystals of chloranilic acid, alkali hydrogenchloranilates, and water
Authors of publication	Molčanov, Krešimir; Sabljić, Igor; Kojić-Prodić, Biserka
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	12
Pages of publication	4211
a	9.8219 ± 0.0002 Å
b	7.0831 ± 0.0002 Å
c	19.955 ± 0.0004 Å
α	90°
β	90.85 ± 0.002°
γ	90°
Cell volume	1388.11 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.046
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180390 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/59.	7205997.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7205997.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7205997.cif
21306	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7205995, 7205996, 7205997, 7205998 via cif-deposit CGI script.	7205997.cif