Crystallography Open Database

Information card for entry 7058456

Preview

Coordinates	7058456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H5 N7 O8
Calculated formula	C5 H5 N7 O8
Title of publication	Exploring the reactive chemistry of FOX-7: synthesis of cyclic triazinane-based energetic materials featuring the FOX-7 backbone
Authors of publication	Yan, Chao; Cheng, Guangbin; Wang, Kangcai; Liu, Tianlin; Jin, Yunhe; Yang, Hongwei; Zhang, Qinghua
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	26
Pages of publication	10429
a	11.757 ± 0.003 Å
b	12.706 ± 0.003 Å
c	13.594 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2030.7 ± 0.8 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0818
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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