Crystallography Open Database

Information card for entry 7215084

Preview

Coordinates	7215084.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TKX-50
Chemical name	bishydroxylammonium 5,5-bis(1-oxidotetrazolate
Formula	C2 H8 N10 O4
Calculated formula	C2 H8 N10 O4
SMILES	n1(nnnc1c1n(nnn1)[O-])[O-].[NH3+]O.[NH3+]O
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	5.4872 ± 0.0008 Å
b	11.5472 ± 0.0015 Å
c	6.4833 ± 0.0009 Å
α	90°
β	95.402 ± 0.012°
γ	90°
Cell volume	408.97 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0427
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	7215084.cif
111071	2014-04-20	cif/ Adding structures of 7215083, 7215084, 7215085, 7215086, 7215087, 7215088 via cif-deposit CGI script.	7215084.cif