Crystallography Open Database

Information card for entry 7215636

Preview

Coordinates	7215636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H8 N10 O3
Calculated formula	C3 H8 N10 O3
SMILES	O.[NH4+].n1n(Cc2[n-]nnn2)nnc1N(=O)=O
Title of publication	Synthesis and properties of 5-nitrotetrazole derivatives as new energetic materials
Authors of publication	Klapötke, Thomas M.; Miró Sabaté, Carles; Rasp, Matthias
Journal of publication	Journal of Materials Chemistry
Year of publication	2009
Journal volume	19
Journal issue	15
Pages of publication	2240
a	7.471 ± 0.0004 Å
b	7.8386 ± 0.0005 Å
c	18.0365 ± 0.0011 Å
α	84.318 ± 0.005°
β	78.597 ± 0.005°
γ	69.203 ± 0.006°
Cell volume	967.47 ± 0.11 Å³
Cell temperature	100 ± 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	0.0572
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	0.945
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7200619
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7215636.html