Crystallography Open Database

Information card for entry 7061035

Preview

Coordinates	7061035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H2 N14 O6
Calculated formula	C5 H2 N14 O6
SMILES	C(N(c1c(non1)N=N#N)N(=O)=O)N(c1c(non1)N=N#N)N(=O)=O
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	9.7238 ± 0.0009 Å
b	6.6508 ± 0.0006 Å
c	20.1429 ± 0.0018 Å
α	90°
β	92.855 ± 0.004°
γ	90°
Cell volume	1301 ± 0.2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0872
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	7061035.cif
270221	2021-11-03	cif/ Adding structures of 7061034, 7061035 via cif-deposit CGI script.	7061035.cif