Crystallography Open Database

Information card for entry 4331494

Preview

Coordinates	4331494.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,5-Diamino-1H-tetrazolium iodide
Formula	C2 H7 I N6
Calculated formula	C2 H7 I N6
SMILES	[I-].n1(nn[n+](c1N)C)N
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	8.9104 ± 0.0009 Å
b	16.506 ± 0.0019 Å
c	5.4554 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	802.35 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	0.868
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.	4331494.cif
97655	2014-01-29	cif/ Adding structures of 4331494 via cif-deposit CGI script.	4331494.cif