Crystallography Open Database

Information card for entry 7247754

Preview

Coordinates	7247754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H5 N5 O2
Calculated formula	C3 H5 N5 O2
SMILES	OC(=O)Cn1nnnc1N
Title of publication	N-Methylene-C bridged tetrazole and 1,2,4-triazole energetic salts as promising primary explosives
Authors of publication	Zhang, Lingfeng; Wang, Yu; Wang, Yefeng; Liu, Shuai; Zhang, Na; Yang, Mingmin; Ma, Haixia; Guo, Zhaoqi
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	2
Pages of publication	143 - 152
a	9.7958 ± 0.0004 Å
b	7.7989 ± 0.0003 Å
c	14.7319 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1125.47 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.08
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
289448 (current)	2024-02-04	cif/ Updating files of 7247754, 7247755, 7247756, 7247757 Original log message: Adding full bibliography for 7247754--7247757.cif.	7247754.cif
287712	2023-11-22	cif/ Adding structures of 7247754, 7247755, 7247756, 7247757 via cif-deposit CGI script.	7247754.cif