Crystallography Open Database

Information card for entry 4324446

Preview

Coordinates	4324446.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	diaminouronium 2-methyl-5-nitriminotetrazolate
Chemical name	diaminouronium 2-methyl-5-nitriminotetrazolate
Formula	C3 H10 N10 O3
Calculated formula	C3 H10 N10 O3
SMILES	O=N([O-])=Nc1nnn(n1)C.N(N)C(=O)N[NH3+]
Title of publication	N-Rich Salts of 2-Methyl-5-nitraminotetrazole: Secondary Explosives with Low Sensitivities
Authors of publication	Tobias Fendt; Niko Fischer; Thomas M. Klapötke; Jörg Stierstorfer
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	1447 - 1458
a	4.1035 ± 0.0003 Å
b	27.597 ± 0.003 Å
c	8.1745 ± 0.0005 Å
α	90°
β	103.105 ± 0.007°
γ	90°
Cell volume	901.61 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
179347 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/44.	4324446.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324446.cif
41154	2012-03-12	../uploads/cif-deposit/cod/cif Adding structures of 4324446 via cif-deposit CGI script.	4324446.cif