Crystallography Open Database

Information card for entry 4510650

Preview

Coordinates	4510650.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E,E)-1,4-bis(3,4-diamino-1,2,4-triazolium-5-yl)- butadiene dichloride
Formula	C8 H14 Cl2 N10
Calculated formula	C8 H14 Cl2 N10
SMILES	c1([nH+]nc(/C=C/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	6.496 ± 0.0012 Å
b	7.198 ± 0.002 Å
c	8.464 ± 0.002 Å
α	99.4 ± 0.02°
β	105.66 ± 0.03°
γ	116.19 ± 0.02°
Cell volume	323.16 ± 0.18 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	0.0548
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.23
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.	4510650.cif
113103	2014-05-08	cif/ Adding structures of 4510650 via cif-deposit CGI script.	4510650.cif