Crystallography Open Database

Information card for entry 7246153

Preview

Coordinates	7246153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H10 Cl2 F2 N8
Calculated formula	C9 H10 Cl2 F2 N8
SMILES	c1(Cl)nnc(n1n1c(Cl)nnc1N1CC(C1)(F)F)N(C)C
Title of publication	Synthesis and characterization of potential polycyclic energetic materials using bicyclic triazole and azetidine structures as building blocks
Authors of publication	Yang, Xin-bo; Jia, Chen-hui; Miao, Xiang-yan; Li, Yu-chuan; Pang, Si-ping
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	4
Pages of publication	2600 - 2610
a	7.6743 ± 0.0013 Å
b	8.169 ± 0.0014 Å
c	11.2815 ± 0.0019 Å
α	92.753 ± 0.004°
β	93.733 ± 0.004°
γ	93.499 ± 0.004°
Cell volume	703.5 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.1343
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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
280415 (current)	2023-01-18	cif/ Adding structures of 7246152, 7246153, 7246154 via cif-deposit CGI script.	7246153.cif