Crystallography Open Database

Information card for entry 7156507

Preview

Coordinates	7156507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H2 N8 O2
Calculated formula	C6 H2 N8 O2
Title of publication	Tetracyclic pyrazine-fused furazans as insensitive energetic materials: syntheses, structures, and properties.
Authors of publication	Sun, Qi; Li, Xin; Lin, Qiuhan; Lu, Ming
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	43
Pages of publication	8034 - 8037
a	5.7793 ± 0.0006 Å
b	11.6585 ± 0.0015 Å
c	5.7805 ± 0.0006 Å
α	90°
β	100.28 ± 0.004°
γ	90°
Cell volume	383.23 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
230664 (current)	2019-11-17	cif/ Updating files of 7156506, 7156507, 7156508 Original log message: Adding full bibliography for 7156506--7156508.cif.	7156507.cif
211446	2018-10-13	cif/ Adding structures of 7156506, 7156507, 7156508 via cif-deposit CGI script.	7156507.cif