Crystallography Open Database

Information card for entry 7215087

Preview

Coordinates	7215087.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dimethylammonium 5-(1-hydroxytetrazolyl)-5-(1-oxidotetrazolate
Chemical name	dimethylammonium 5-(1-hydroxytetrazolyl)-5-(1-oxidotetrazolate
Formula	C4 H9 N9 O2
Calculated formula	C4 H9 N9 O2
SMILES	On1nnnc1c1n([O-])nnn1.[NH2+](C)C
Title of publication	Pushing the limits of energetic materials ‒ the synthesis and characterization of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate
Authors of publication	Fischer, Niko; Fischer, Dennis; Klapötke, Thomas M.; Piercey, Davin G.; Stierstorfer, Jörg
Journal of publication	Journal of Materials Chemistry
Year of publication	2012
Journal volume	22
Journal issue	38
Pages of publication	20418
a	11.66 ± 0.002 Å
b	8.705 ± 0.0017 Å
c	18.028 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1829.8 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0706
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7215087.cif
111071	2014-04-20	cif/ Adding structures of 7215083, 7215084, 7215085, 7215086, 7215087, 7215088 via cif-deposit CGI script.	7215087.cif