Crystallography Open Database

Information card for entry 7063681

Preview

Coordinates	7063681.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-((3,4-dinitro-1H-pyrazol-1-yl)methyl)-1,2,4-oxadiazole
Formula	C6 H4 N6 O5
Calculated formula	C6 H4 N6 O5
Title of publication	Derivatives of 2-(3,4-dinitro-1H-pyrazol-1-yl) acetonitrile: design strategy, syntheses, and properties of a series of new melt-cast explosives
Authors of publication	Zhang, Tongwei; Yuan, Xiaofeng; Xu, Ze; Lu, Ming; Xu, Yuangang
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	12
Pages of publication	5031 - 5040
a	15.229 ± 0.005 Å
b	5.3345 ± 0.0015 Å
c	23.556 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1913.7 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1356
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1354
Weighted residual factors for all reflections included in the refinement	0.1572
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
299042 (current)	2025-04-05	cif/ Updating files of 7063681, 7063682, 7063683 Original log message: Adding full bibliography for 7063681--7063683.cif.	7063681.cif
297859	2025-02-26	cif/ Adding structures of 7063681, 7063682, 7063683 via cif-deposit CGI script.	7063681.cif