Crystallography Open Database

Information card for entry 4510651

Preview

Coordinates	4510651.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-1,2-bis(3,4-diamino-1,2,4-triazolium-5-yl)- ethene dichloride
Formula	C6 H12 Cl2 N10
Calculated formula	C6 H12 Cl2 N10
SMILES	c1([nH+]nc(/C=C/c2n[nH+]c(n2N)N)n1N)N.[Cl-].[Cl-]
Title of publication	Short π-Stacking in N-Rich Ionic Aromatic Compounds
Authors of publication	Centore, Roberto; Causà, Mauro; Fusco, Sandra; Carella, Antonio
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	7
Pages of publication	3255
a	6.253 ± 0.0003 Å
b	7.102 ± 0.0003 Å
c	7.458 ± 0.0005 Å
α	71.638 ± 0.004°
β	82.203 ± 0.004°
γ	84.028 ± 0.003°
Cell volume	310.77 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
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
179653 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/06.	4510651.cif
113104	2014-05-08	cif/ Adding structures of 4510651 via cif-deposit CGI script.	4510651.cif