Crystallography Open Database

Information card for entry 7226086

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Structure parameters

Formula	C6 H10 N16 O2
Calculated formula	C6 H10 N16 O2
SMILES	c1cn(nn1)N.On1c(c2n(nnn2)O)nnn1.c1cn(nn1)N
Title of publication	A novel insensitive cocrystal explosive BTO/ATZ: preparation and performance
Authors of publication	Zhang, Zhibin; Li, Tong; Yin, Lei; Yin, Xin; Zhang, Jianguo
Journal of publication	RSC Adv.
Year of publication	2016
a	21.5319 ± 0.0019 Å
b	3.7406 ± 0.0003 Å
c	19.509 ± 0.0018 Å
α	90°
β	122.552 ± 0.002°
γ	90°
Cell volume	1324.5 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226086.cif
184746	2016-07-30	cif/ Adding structures of 7226086 via cif-deposit CGI script.	7226086.cif