Crystallography Open Database

Information card for entry 4517125

Preview

Coordinates	4517125.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H14 N22 O4
Calculated formula	C8 H14 N22 O4
SMILES	c1(nn(c2[n-]nnn2)c2c(nn(c12)c1[n-]nnn1)N(=O)=O)N(=O)=O.NNC(=[NH2+])N.NNC(=[NH2+])N
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	7.9219 ± 0.0009 Å
b	10.2466 ± 0.0012 Å
c	11.8205 ± 0.0014 Å
α	90°
β	97.146 ± 0.003°
γ	90°
Cell volume	952.05 ± 0.19 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
242132 (current)	2019-11-26	cif/ Adding structures of 4517125 via cif-deposit CGI script.	4517125.cif