Crystallography Open Database

Information card for entry 4510648

Preview

Coordinates	4510648.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,4-diamino-5-(3,4-diamino-1,2,4-triazolium-5-yl)- 1,2,4-triazolium dichloride
Formula	C4 H10 Cl2 N10
Calculated formula	C4 H10 Cl2 N10
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	13.305 ± 0.006 Å
b	6.499 ± 0.003 Å
c	11.757 ± 0.005 Å
α	90°
β	101.85 ± 0.03°
γ	90°
Cell volume	995 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1176
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.1917
Weighted residual factors for all reflections included in the refinement	0.2126
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4510648.cif
113101	2014-05-08	cif/ Adding structures of 4510648 via cif-deposit CGI script.	4510648.cif