Crystallography Open Database

Information card for entry 7246615

Preview

Coordinates	7246615.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H5 N7 O2
Calculated formula	C3 H5 N7 O2
SMILES	c1(c2n[nH+]c[nH]2)n(nnn1)[O-].O
Title of publication	A π-stacking highly stable insensitive energetic inner salt and its insensitive energetic salts
Authors of publication	Zhang, Jinhao; Jin, Zhiyuan; Xia, Yunlong; Li, Ying; Hao, Wenjia; Guo, Zhicheng; Wang, Ying; Peng, Rufang; Jin, Bo
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	21
Pages of publication	3181 - 3188
a	8.2815 ± 0.0003 Å
b	16.5697 ± 0.0001 Å
c	4.7742 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	655.13 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1267
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1519
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
284276 (current)	2023-06-05	cif/ Updating files of 7246615, 7246616, 7246617, 7246618 Original log message: Adding full bibliography for 7246615--7246618.cif.	7246615.cif
282629	2023-04-14	cif/ Adding structures of 7246615, 7246616, 7246617, 7246618 via cif-deposit CGI script.	7246615.cif