Crystallography Open Database

Information card for entry 2242195

Preview

Coordinates	2242195.cif
Structure factors	2242195.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Diammonium bis[(tetrazol-1-id-5-yl)methyl]nitramide monohydrate
Formula	C4 H14 N12 O3
Calculated formula	C4 H14 N12 O3
SMILES	[n-]1nnnc1CN(Cc1[n-]nnn1)N(=O)=O.O.[NH4+].[NH4+]
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	7.5893 ± 0.0011 Å
b	7.6077 ± 0.0011 Å
c	11.2319 ± 0.0015 Å
α	85.564 ± 0.004°
β	85.555 ± 0.004°
γ	65.007 ± 0.004°
Cell volume	585.29 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0373
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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.	2242195.cif 2242195.hkl