Crystallography Open Database

Information card for entry 7246997

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Coordinates	7246997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H2 N6 O6
Calculated formula	C3 H2 N6 O6
Title of publication	Regulation of stability and density of energetic materials <i>via</i> isomerism.
Authors of publication	Zhang, Wenjin; Yang, Yiling; Shi, Shaoyi; Pang, Siping; Li, Yuchuan; Sun, Chenghui
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	30
Pages of publication	20168 - 20172
a	9.5399 ± 0.0011 Å
b	8.8744 ± 0.0011 Å
c	10.5124 ± 0.0014 Å
α	90°
β	116.97 ± 0.005°
γ	90°
Cell volume	793.2 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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