Crystallography Open Database

Information card for entry 2242193

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Structure parameters

Chemical name	Bis[(1<i>H</i>-tetrazol-5-yl)methyl]nitramide
Formula	C4 H6 N10 O2
Calculated formula	C4 H6 N10 O2
SMILES	n1nn[nH]c1CN(Cc1[nH]nnn1)N(=O)=O
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	6.364 ± 0.0017 Å
b	9.627 ± 0.003 Å
c	6.8627 ± 0.0018 Å
α	90°
β	101.805 ± 0.004°
γ	90°
Cell volume	411.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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.	2242193.cif 2242193.hkl