Crystallography Open Database

Information card for entry 4301454

Preview

Coordinates	4301454.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Guanidinium 4,5-dicyano-1,2,3-triazolate
Chemical name	Guanidinium 4,5-dicyano-1,2,3-triazolate
Formula	C5 H6 N8
Calculated formula	C5 H6 N8
SMILES	C(=[NH2+])(N)N.[n-]1nnc(C#N)c1C#N
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	12.6 ± 0.0011 Å
b	17.1138 ± 0.0015 Å
c	12.0952 ± 0.0009 Å
α	90°
β	106.098 ± 0.007°
γ	90°
Cell volume	2505.9 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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.	4301454.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301454.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301454.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301454.cif