Crystallography Open Database

Information card for entry 7000351

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Structure parameters

Common name	2-Methyl-5-aminotetrazolium dinitramide
Chemical name	2-Methyl-5-aminotetrazolium dinitramide
Formula	C2 H6 N8 O4
Calculated formula	C2 H6 N8 O4
SMILES	N(N(=O)=O)=N(=O)[O-].[nH+]1nn(nc1N)C
Title of publication	Azidoformamidinium and 5-aminotetrazolium dinitramide—two highly energetic isomers with a balanced oxygen content
Authors of publication	Klapötke, Thomas M.; Stierstorfer, Jörg
Journal of publication	Dalton Transactions
Year of publication	2009
a	6.6567 ± 0.0008 Å
b	7.2645 ± 0.001 Å
c	9.8178 ± 0.0012 Å
α	110.745 ± 0.012°
β	97.586 ± 0.01°
γ	105.95 ± 0.011°
Cell volume	412.77 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	200 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	0.0879
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	0.862
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
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7000351.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7000351.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000351.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000351.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000351.cif