Crystallography Open Database

Information card for entry 7247757

Preview

Coordinates	7247757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H11 N12 O7
Calculated formula	C4 H11 N12 O7
SMILES	O=N(=O)/N=C1\N=NC(=N1)CN1N=NN/C1=N\N(=O)=O.O[NH3+].O.O
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	3.8946 ± 0.0011 Å
b	14.07 ± 0.004 Å
c	23.813 ± 0.007 Å
α	90°
β	92.162 ± 0.009°
γ	90°
Cell volume	1304 ± 0.6 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	179.97 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	0.1721
Residual factor for significantly intense reflections	0.1056
Weighted residual factors for significantly intense reflections	0.2375
Weighted residual factors for all reflections included in the refinement	0.2709
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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.	7247757.cif
287712	2023-11-22	cif/ Adding structures of 7247754, 7247755, 7247756, 7247757 via cif-deposit CGI script.	7247757.cif