Crystallography Open Database

Information card for entry 7246154

Preview

Coordinates	7246154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8 Cl2 F4 N8
Calculated formula	C10 H8 Cl2 F4 N8
SMILES	c1(Cl)n(c(nn1)N1CC(C1)(F)F)n1c(Cl)nnc1N1CC(C1)(F)F
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	7.8331 ± 0.0001 Å
b	8.6308 ± 0.0001 Å
c	11.2924 ± 0.0001 Å
α	100.654 ± 0.001°
β	94.011 ± 0.001°
γ	94.851 ± 0.001°
Cell volume	744.725 ± 0.015 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	0.0671
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1611
Weighted residual factors for all reflections included in the refinement	0.1784
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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.	7246154.cif