Crystallography Open Database

Information card for entry 7249814

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Coordinates	7249814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H6 N6 O12
Calculated formula	C14 H6 N6 O12
Title of publication	Negative linear compressibility and structural stability of the energetic material trans-hexanitrostilbene under pressure
Authors of publication	Deng, Xinglong; Li, Dong; Fu, Boyang; Liu, Yu; He, Weilong; Li, Shourui; Cai, Weizhao
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2024
a	20.421 ± 0.01 Å
b	4.6057 ± 0.0006 Å
c	14.4942 ± 0.0019 Å
α	90°
β	108.46 ± 0.02°
γ	90°
Cell volume	1293.1 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1172
Residual factor for significantly intense reflections	0.088
Weighted residual factors for significantly intense reflections	0.2123
Weighted residual factors for all reflections included in the refinement	0.243
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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