Crystallography Open Database

Information card for entry 4517127

Preview

Coordinates	4517127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H16 N20 O6
Calculated formula	C8 H16 N20 O6
SMILES	c1(N(=O)=O)c2c(c(nn2c2[n-]nnn2)N(=O)=O)n(c2[n-]nnn2)n1.O.[NH2+]=C(N)N.C(=[NH2+])(N)N.O
Title of publication	Synthesis of Thermally Stable and Insensitive Energetic Materials by Incorporating the Tetrazole Functionality into Fused Ring 3,6-Dinitropyrazolo-[4,3-c]Pyrazole Framework.
Authors of publication	Xia, Honglei; Zhang, Wenquan; Jin, Yunhe; Song, Siwei; Wang, Kangcai; Zhang, Qinghua
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
a	3.6702 ± 0.0018 Å
b	17.111 ± 0.009 Å
c	15.423 ± 0.008 Å
α	90°
β	93.154 ± 0.012°
γ	90°
Cell volume	967.1 ± 0.9 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1377
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1487
Weighted residual factors for all reflections included in the refinement	0.1908
Goodness-of-fit parameter for all reflections included in the refinement	0.932
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
242135 (current)	2019-11-26	cif/ Adding structures of 4517127 via cif-deposit CGI script.	4517127.cif