Crystallography Open Database

Information card for entry 7057873

Preview

Coordinates	7057873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H3 N5 O6
Calculated formula	C4 H3 N5 O6
Title of publication	An unexpected method to synthesise 1,2,4-oxadiazolone derivatives: a class of insensitive energetic materials
Authors of publication	Wang, Bohan; Xiong, Hualin; Cheng, Guangbin; Zhang, Zaichao; Yang, Hongwei
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	24
Pages of publication	19671
a	8.7552 ± 0.0008 Å
b	8.184 ± 0.0006 Å
c	22.4827 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1610.9 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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