Crystallography Open Database

Information card for entry 4335263

Preview

Coordinates	4335263.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ammonium 5-trinitromethyltetrazolate
Chemical name	NH4TNTz
Formula	C2 H4 N8 O6
Calculated formula	C2 H4 N8 O6
SMILES	c1(C(N(=O)=O)(N(=O)=O)N(=O)=O)[n-]nnn1.[NH4+]
Title of publication	Energetic High-Nitrogen Compounds: 5-(Trinitromethyl)-2H-tetrazole and -tetrazolates, Preparation, Characterization, and Conversion into 5-(Dinitromethyl)tetrazoles
Authors of publication	Ralf Haiges; Karl O. Christe
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	7249 - 7260
a	7.0369 ± 0.0003 Å
b	7.359 ± 0.0003 Å
c	9.176 ± 0.0004 Å
α	104.826 ± 0.001°
β	91.804 ± 0.001°
γ	109.151 ± 0.001°
Cell volume	430.45 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
179455 (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 4/33/52.	4335263.cif
101172	2014-02-10	cif/ Adding structures of 4335263 via cif-deposit CGI script.	4335263.cif