Crystallography Open Database

Information card for entry 7237160

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Coordinates	7237160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H8 N6 O8
Calculated formula	C2 H8 N6 O8
Title of publication	Taming of tetranitroethane: a promising precursor for high performance energetic ingredients
Authors of publication	Yin, Ping; Yu, Qiong; Dharavath, Srinivas; Shreeve, Jean'ne M.
Journal of publication	Journal of Materials Chemistry A
Year of publication	2018
Journal volume	6
Journal issue	32
Pages of publication	15815
a	9.2546 ± 0.0011 Å
b	7.8 ± 0.0009 Å
c	13.1353 ± 0.0014 Å
α	90°
β	107.923 ± 0.003°
γ	90°
Cell volume	902.17 ± 0.18 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	4
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	0.0589
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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

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