Crystallography Open Database

Information card for entry 4517128

Preview

Coordinates	4517128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H10 N18 O4
Calculated formula	C6 H10 N18 O4
SMILES	c1(N(=O)=O)c2c(c(N(=O)=O)nn2c2[n-]nnn2)n(c2[n-]nnn2)n1.[NH3+]N.[NH3+]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	9.1689 ± 0.0004 Å
b	5.5698 ± 0.0002 Å
c	14.9671 ± 0.0007 Å
α	90°
β	100.827 ± 0.002°
γ	90°
Cell volume	750.75 ± 0.06 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	0.0755
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
242137 (current)	2019-11-26	cif/ Adding structures of 4517128 via cif-deposit CGI script.	4517128.cif