Crystallography Open Database

Information card for entry 7236571

Preview

Coordinates	7236571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 N12 O6
Calculated formula	C8 H6 N12 O6
Title of publication	Combination of four oxadiazole rings for the generation of energetic materials with high detonation performance, low sensitivity and excellent thermal stability
Authors of publication	Sun, Qi; Shen, Cheng; Li, Xin; Lin, Qiuhan; Lu, Ming
Journal of publication	Journal of Materials Chemistry A
Year of publication	2017
Journal volume	5
Journal issue	22
Pages of publication	11063
a	8.3476 ± 0.0006 Å
b	9.6589 ± 0.0007 Å
c	9.7715 ± 0.0008 Å
α	105.546 ± 0.003°
β	97.6 ± 0.002°
γ	111.74 ± 0.002°
Cell volume	681.05 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1033
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
236314 (current)	2019-11-24	cif/ Adding structures of 7236570, 7236571, 7236572, 7236573, 7236574 via cif-deposit CGI script.	7236571.cif