Crystallography Open Database

Information card for entry 4133312

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Coordinates	4133312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H10 N12 O7
Calculated formula	C3 H10 N12 O7
Title of publication	Conjugated Energetic Salts Based on Fused Rings: Insensitive and Highly Dense Materials.
Authors of publication	Hu, Lu; Yin, Ping; Zhao, Gang; He, Chunlin; Imler, Gregory H.; Parrish, Damon A.; Gao, Haixiang; Shreeve, Jean'ne M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	44
Pages of publication	15001 - 15007
a	25.8059 ± 0.0005 Å
b	11.555 ± 0.0002 Å
c	8.0141 ± 0.0002 Å
α	90°
β	93.927 ± 0.001°
γ	90°
Cell volume	2384.09 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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