Crystallography Open Database

Information card for entry 7055508

Preview

Coordinates	7055508.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(3,4-dinitropyrazol-1-yl)-2-nitrazapropane
Formula	C5 H6 N6 O6
Calculated formula	C5 H6 N6 O6
Title of publication	Melt-cast materials: combining the advantages of highly nitrated azoles and open-chain nitramines
Authors of publication	Klapötke, Thomas M.; Penger, Alexander; Pflüger, Carolin; Stierstorfer, Jörg
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	7
Pages of publication	6059
a	17.1342 ± 0.0016 Å
b	9.368 ± 0.0008 Å
c	12.5388 ± 0.0012 Å
α	90°
β	107.4 ± 0.01°
γ	90°
Cell volume	1920.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.1104
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0492
Weighted residual factors for all reflections included in the refinement	0.0575
Goodness-of-fit parameter for all reflections included in the refinement	0.728
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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