Crystallography Open Database

Information card for entry 7061034

Preview

Coordinates	7061034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H4 N12 O2
Calculated formula	C5 H4 N12 O2
SMILES	c1(c(non1)NCNc1c(non1)N=N#N)N=N#N
Title of publication	C5H2N14O6: achieving azido-based materials with zero oxygen balance and good energetic performance
Authors of publication	Lang, Qing; Wang, Qian; Lin, Qiuhan; Xu, Yuangang; Lu, Ming
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	44
Pages of publication	20542 - 20546
a	13.252 ± 0.002 Å
b	4.7966 ± 0.0008 Å
c	17.536 ± 0.003 Å
α	90°
β	105.273 ± 0.005°
γ	90°
Cell volume	1075.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0789
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
271185 (current)	2021-12-07	cif/ Updating files of 7061034, 7061035 Original log message: Adding full bibliography for 7061034--7061035.cif.	7061034.cif
270221	2021-11-03	cif/ Adding structures of 7061034, 7061035 via cif-deposit CGI script.	7061034.cif