Crystallography Open Database

Information card for entry 4510649

Preview

Coordinates	4510649.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	6.18 ± 0.001 Å
b	7.077 ± 0.0014 Å
c	7.501 ± 0.003 Å
α	71.746 ± 0.018°
β	82.23 ± 0.03°
γ	84.99 ± 0.02°
Cell volume	308.34 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0305
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0682
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	4510649.cif
113102	2014-05-08	cif/ Adding structures of 4510649 via cif-deposit CGI script.	4510649.cif