Crystallography Open Database

Information card for entry 7236304

Preview

Coordinates	7236304.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H5 N9 O6
Calculated formula	C2 H5 N9 O6
Title of publication	Design and synthesis of energetic materials towards high density and positive oxygen balance by N-dinitromethyl functionalization of nitroazoles
Authors of publication	Zhao, X. X.; Li, S. H.; Wang, Y.; Li, Y. C.; Zhao, F. Q.; Pang, S. P.
Journal of publication	Journal of Materials Chemistry A
Year of publication	2016
Journal volume	4
Journal issue	15
Pages of publication	5495
a	6.43139 ± 0.00019 Å
b	16.4647 ± 0.0004 Å
c	16.8638 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1785.72 ± 0.09 Å³
Cell temperature	99.4 K
Ambient diffraction temperature	99.4 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	0.04
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235384 (current)	2019-11-23	cif/ Adding structures of 7236296, 7236297, 7236298, 7236299, 7236300, 7236301, 7236302, 7236303, 7236304, 7236305, 7236306, 7236307, 7236308 via cif-deposit CGI script.	7236304.cif