Crystallography Open Database

Information card for entry 4517124

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Structure parameters

Formula	C6 H2 N14 O4
Calculated formula	C6 H2 N14 O4
SMILES	c1(nn(c2c(nn(c12)c1n[nH]nn1)N(=O)=O)c1n[nH]nn1)N(=O)=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	5.043 ± 0.003 Å
b	9.76 ± 0.005 Å
c	12.363 ± 0.006 Å
α	90°
β	101.057 ± 0.011°
γ	90°
Cell volume	597.2 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1148
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1587
Weighted residual factors for all reflections included in the refinement	0.2192
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517124.cif
242131	2019-11-26	cif/ Adding structures of 4517124 via cif-deposit CGI script.	4517124.cif