Crystallography Open Database

Information card for entry 7058313

Preview

Coordinates	7058313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H2 N6 O5
Calculated formula	C4 H2 N6 O5
Title of publication	C8N12O10: a promising energetic compound with excellent detonation performance and desirable sensitivity
Authors of publication	Xiong, Hualin; Cheng, Guangbin; Zhang, Zaichao; Yang, Hongwei
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	20
Pages of publication	7784
a	6.0977 ± 0.0004 Å
b	8.2774 ± 0.0006 Å
c	15.1568 ± 0.001 Å
α	90°
β	97.006 ± 0.003°
γ	90°
Cell volume	759.3 ± 0.09 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
224859 (current)	2019-11-08	cif/ Updating files of 7058313, 7058314 Original log message: Adding full bibliography for 7058313--7058314.cif.	7058313.cif
214711	2019-04-20	cif/ Adding structures of 7058313, 7058314 via cif-deposit CGI script.	7058313.cif