Crystallography Open Database

Information card for entry 4120298

4120297 << 4120298 >> 4120299

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Structure parameters

Common name	FOX-Br2Cl2
Formula	C4 Br2.4 Cl1.6 N8 O8
Calculated formula	C4 Br2.4 Cl1.6 N8 O8
Title of publication	New Roles for 1,1-Diamino-2,2-dinitroethene (FOX-7): Halogenated FOX-7 and Azo-bis(diahaloFOX) as Energetic Materials and Oxidizers
Authors of publication	Thao T. Vo; Jiaheng Zhang; Damon A. Parrish; Brendan Twamley; Jean'ne M. Shreeve
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	11787 - 11790
a	7.98 ± 0.0007 Å
b	7.1271 ± 0.0007 Å
c	12.9548 ± 0.0012 Å
α	90°
β	102.706 ± 0.001°
γ	90°
Cell volume	718.75 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0305
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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