Crystallography Open Database

Information card for entry 7125622

Preview

Coordinates	7125622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H6 N6 O5
Calculated formula	C3 H6 N6 O5
Title of publication	Combination of gem-dinitromethyl functionality and a 5-amino-1,3,4-oxadiazole framework for zwitterionic energetic materials.
Authors of publication	Liu, Tianlin; Liao, Sicheng; Song, Siwei; Wang, Kangcai; Jin, Yunhe; Zhang, Qinghua
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2019
Journal volume	56
Journal issue	2
Pages of publication	209 - 212
a	10.165 ± 0.0012 Å
b	7.8116 ± 0.0009 Å
c	9.9589 ± 0.0012 Å
α	90°
β	102.907 ± 0.002°
γ	90°
Cell volume	770.81 ± 0.16 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0569
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
247595 (current)	2020-02-04	cif/ Updating files of 7125621, 7125622, 7125623, 7125624 Original log message: Adding full bibliography for 7125621--7125624.cif.	7125622.cif
244792	2019-11-29	cif/ Adding structures of 7125621, 7125622, 7125623, 7125624 via cif-deposit CGI script.	7125622.cif