Crystallography Open Database

Information card for entry 7703659

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Coordinates	7703659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H3 N5 O6
Calculated formula	C4 H3 N5 O6
Title of publication	New pyrazole energetic materials and their energetic salts: combining the dinitromethyl group with nitropyrazole.
Authors of publication	Lei, Caijin; Yang, Hongwei; Cheng, Guangbin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	5
Pages of publication	1660 - 1667
a	12.035 ± 0.002 Å
b	14.4979 ± 0.0019 Å
c	30.215 ± 0.005 Å
α	93.041 ± 0.004°
β	96.612 ± 0.005°
γ	113.699 ± 0.004°
Cell volume	4766.6 ± 1.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.176
Residual factor for significantly intense reflections	0.0944
Weighted residual factors for significantly intense reflections	0.214
Weighted residual factors for all reflections included in the refinement	0.26
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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