Crystallography Open Database

Information card for entry 7060695

Preview

Coordinates	7060695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H4 N8 O2
Calculated formula	C5 H4 N8 O2
SMILES	c1(c(c2noc(CN=N#N)n2)non1)N
Title of publication	3-R-4-(5-Methyleneazide-1,2,4-oxadiazol-3-yl)furazan and its ionic salts as low-sensitivity and high-detonation energetic materials
Authors of publication	Yang, Rui; Liu, Yifei; Dong, Zhen; Li, Haiyan; Ye, Zhiwen
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	25
Pages of publication	11380 - 11389
a	19.831 ± 0.002 Å
b	5.3577 ± 0.0005 Å
c	7.8562 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	834.71 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0796
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
267218 (current)	2021-07-05	cif/ Updating files of 7060694, 7060695 Original log message: Adding full bibliography for 7060694--7060695.cif.	7060695.cif
265528	2021-05-27	cif/ Adding structures of 7060694, 7060695 via cif-deposit CGI script.	7060695.cif