Crystallography Open Database

Information card for entry 1559439

Preview

Coordinates	1559439.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	nitraminodiacetic acid bis(2,2,2-trinitroethylester)
Chemical name	nitraminodiacetic acid bis(2,2,2-trinitroethylester)
Formula	C8 H8 N8 O18
Calculated formula	C8 H8 N8 O18
SMILES	O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CN(N(=O)=O)CC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O
Title of publication	Oxygen-Rich Bis(trinitroethyl esters): Suitable Oxidizers as Potential Ammonium Perchlorate Replacements
Authors of publication	Unger, Cornelia C.; Holler, Marcel; Krumm, Burkhard; Klapötke, Thomas M.
Journal of publication	Energy & Fuels
Year of publication	2020
a	5.8695 ± 0.0007 Å
b	17.401 ± 0.002 Å
c	18.116 ± 0.002 Å
α	88.36 ± 0.009°
β	86.992 ± 0.01°
γ	84.906 ± 0.01°
Cell volume	1839.9 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2014
Residual factor for significantly intense reflections	0.0715
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	0.926
Diffraction radiation probe	x-ray
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
258667 (current)	2020-11-01	cif/ Adding structures of 1559439 via cif-deposit CGI script.	1559439.cif