Crystallography Open Database

Information card for entry 7236306

Preview

Coordinates	7236306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H6 N6 O6
Calculated formula	C4 H6 N6 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	4.9037 ± 0.0003 Å
b	25.6452 ± 0.0014 Å
c	7.3737 ± 0.0004 Å
α	90°
β	106.189 ± 0.006°
γ	90°
Cell volume	890.52 ± 0.09 Å³
Cell temperature	101.7 K
Ambient diffraction temperature	101.7 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	0.0542
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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.	7236306.cif