Crystallography Open Database

Information card for entry 7709779

Preview

Coordinates	7709779.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	FOX-7-d4
Chemical name	d4-diamino-dinitroethene
Formula	C2 D4 N4 O4
Calculated formula	C2 D4 N4 O4
Title of publication	Investigation of Deuterated FOX-7 – Changes in Structural Behavior and Energetic Characteristics after Deuteration at ambient conditions
Authors of publication	Klapoetke, Thomas M.; Krumm, Burkhard; Lechner, Jasmin; Stierstorfer, Joerg
Journal of publication	Dalton Transactions
Year of publication	2022
a	6.5238 ± 0.0013 Å
b	6.9618 ± 0.0008 Å
c	11.3592 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	515.91 ± 0.13 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0585
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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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