Crystallography Open Database

Information card for entry 4127770

Preview

Coordinates	4127770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 N4 O12
Calculated formula	C8 H12 N4 O12
Title of publication	Impact of Stereo- and Regiochemistry on Energetic Materials.
Authors of publication	Barton, Lisa M.; Edwards, Jacob T.; Johnson, Eric C.; Bukowski, Eric J.; Sausa, Rosario C.; Byrd, Edward F. C.; Orlicki, Joshua A.; Sabatini, Jesse J.; Baran, Phil S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	32
Pages of publication	12531 - 12535
a	6.2457 ± 0.0002 Å
b	23.7522 ± 0.0007 Å
c	15.0056 ± 0.0004 Å
α	90°
β	93.4 ± 0.003°
γ	90°
Cell volume	2222.15 ± 0.11 Å³
Cell temperature	298 ± 0.1 K
Ambient diffraction temperature	298 ± 0.1 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	0.0554
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
220941 (current)	2019-11-02	cif/ Adding structures of 4127770 via cif-deposit CGI script.	4127770.cif