Crystallography Open Database

Information card for entry 7239565

Preview

Coordinates	7239565.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-azido-3,4-dinitro-N-(2,2,2-trinitroethyl)-1H-pyrazol-1-amine
Formula	C5 H3 N11 O10
Calculated formula	C5 H3 N11 O10
Title of publication	Polynitro-substituted pyrazoles and triazoles as potential energetic materials and oxidizers
Authors of publication	Yin, Ping; Zhang, Jiaheng; He, Chunlin; Parrish, Damon A.; Shreeve, Jean'ne M.
Journal of publication	Journal of Materials Chemistry A
Year of publication	2014
Journal volume	2
Journal issue	9
Pages of publication	3200
a	18.9685 ± 0.0007 Å
b	7.7374 ± 0.0003 Å
c	27.7321 ± 0.001 Å
α	90°
β	91.248 ± 0.001°
γ	90°
Cell volume	4069.2 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0599
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
244774 (current)	2019-11-28	cif/ Adding structures of 7239564, 7239565, 7239566 via cif-deposit CGI script.	7239565.cif