Crystallography Open Database

Information card for entry 7223860

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Structure parameters

Formula	C6 H6 F4 N4 O8
Calculated formula	C6 H6 F4 N4 O8
SMILES	C(C(F)(C(COC(=O)NN(=O)=O)(F)F)F)OC(=O)NN(=O)=O
Title of publication	Synthesis of Nitrate Ester and Nitramine Derivatives of Polyfluoro Alkyl Compounds for High Energy Materials
Authors of publication	Dharavath, Srinivas; Ghule, Vikas
Journal of publication	RSC Adv.
Year of publication	2016
a	11.4164 ± 0.0017 Å
b	13.6481 ± 0.0009 Å
c	4.9679 ± 0.0008 Å
α	90°
β	130.54 ± 0.03°
γ	90°
Cell volume	588.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.2209
Weighted residual factors for all reflections included in the refinement	0.2222
Goodness-of-fit parameter for all reflections included in the refinement	2
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7223860.cif
174387	2016-01-12	cif/ Adding structures of 7223858, 7223859, 7223860 via cif-deposit CGI script.	7223860.cif