Crystallography Open Database

Information card for entry 4331495

Preview

Coordinates	4331495.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,5-Diamino-1H-tetrazolium perchlorate
Formula	C H5 Cl N6 O4
Calculated formula	C H5 Cl N6 O4
SMILES	n1(N)c([nH+]nn1)N.Cl(=O)(=O)(=O)[O-]
Title of publication	Derivatives of 1,5-Diamino-1H-tetrazole: A New Family of Energetic Heterocyclic-Based Salts
Authors of publication	Gálvez-Ruiz, Juan Carlos; Holl, Gerhard; Karaghiosoff, Konstantin; Klapötke, Thomas M.; Löhnwitz, Karolin; Mayer, Peter; Nöth, Heinrich; Polborn, Kurt; Rohbogner, Christoph J.; Suter, Max; Weigand, Jan J.
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	12
Pages of publication	4237 - 4253
a	9.063 ± 0.003 Å
b	5.0125 ± 0.0016 Å
c	15.659 ± 0.005 Å
α	90°
β	100.022 ± 0.005°
γ	90°
Cell volume	700.5 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
179417 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/14.	4331495.cif
97656	2014-01-29	cif/ Adding structures of 4331495 via cif-deposit CGI script.	4331495.cif