Crystallography Open Database

Information card for entry 7220857

7220856 << 7220857 >> 7220858

Preview

Coordinates	7220857.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TNE-FDNA
Chemical name	2,2,2-trinitroethyl 2-fluoro-2,2-dinitroethylamine
Formula	C4 H5 F N6 O10
Calculated formula	C4 H5 F N6 O10
SMILES	FC(N(=O)=O)(N(=O)=O)CNCC(N(=O)=O)(N(=O)=O)N(=O)=O
Title of publication	A “Green” High-initiation-power Primary Explosive: Synthesis, 3D Structure and Energetic Properties of Dipotassium 3,4-Bis(3-dinitromethylfurazan-4-oxy)furazan
Authors of publication	Zhai, Lian-jie; Fan, Xuezhong; Wang, Bozhou; Bi, Fuqiang; Li, Yanan; Zhu, Yanlong
Journal of publication	RSC Adv.
Year of publication	2015
a	18.5686 ± 0.001 Å
b	5.9732 ± 0.0004 Å
c	20.0793 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2227.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0576
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220857.cif
139638	2015-06-25	cif/ Adding structures of 7220857 via cif-deposit CGI script.	7220857.cif