Crystallography Open Database

Information card for entry 2242194

Preview

Coordinates	2242194.cif
Structure factors	2242194.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Triaminoguanidinium 5-({[(1<i>H</i>-tetrazol-5-yl)methyl](nitro)amino}methyl)tetrazol-1-ide
Formula	C5 H14 N16 O2
Calculated formula	C5 H14 N16 O2
SMILES	[nH]1nnnc1CN(Cc1[n-]nnn1)N(=O)=O.C(=[NH+]N)(NN)NN
Title of publication	Crystal structures of the three closely related compounds: bis[(1<i>H</i>-tetrazol-5-yl)methyl]nitramide, triaminoguanidinium 5-({[(1<i>H</i>-tetrazol-5-yl)methyl](nitro)amino}methyl)tetrazol-1-ide, and diammonium bis[(tetrazol-1-id-5-yl)methyl]nitramide monohydrate
Authors of publication	Mitchell, Lauren A.; Imler, Gregory H.; Parrish, Damon A.; Deschamps, Jeffrey R.; Leonard, Philip W.; Chavez, David E.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	7
Pages of publication	1056 - 1061
a	6.5312 ± 0.0011 Å
b	12.682 ± 0.002 Å
c	16.183 ± 0.003 Å
α	90°
β	97.118 ± 0.003°
γ	90°
Cell volume	1330.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0541
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199163 (current)	2017-07-25	cif/ hkl/ Adding structures of 2242193, 2242194, 2242195 via cif-deposit CGI script.	2242194.cif 2242194.hkl