Crystallography Open Database

Information card for entry 4301453

Preview

Coordinates	4301453.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ammonium 4,5-dicyano-1,2,3-triazole
Chemical name	Ammonium 4,5-dicyano-1,2,3-triazole
Formula	C4 H4 N6
Calculated formula	C4 H4 N6
SMILES	C(#N)c1n[n-]nc1C#N.[NH4+]
Title of publication	Synthesis and Characterization of 4,5-Dicyano-2H-1,2,3-triazole and Its Sodium, Ammonium, and Guanidinium Salts
Authors of publication	Margaret-Jane Crawford; Konstantin Karaghiosoff; Thomas M. Klapötke; Franz A. Martin
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	1731 - 1743
a	6.5646 ± 0.0013 Å
b	7.5707 ± 0.0016 Å
c	13.303 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	661.1 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
179052 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/14.	4301453.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301453.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301453.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301453.cif