Crystallography Open Database

Information card for entry 7246998

Preview

Coordinates	7246998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H2 N6 O6
Calculated formula	C3 H2 N6 O6
SMILES	C(N(=O)=O)(N(=O)=O)n1cc(nn1)N(=O)=O
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	7.0555 ± 0.0007 Å
b	12.4013 ± 0.0014 Å
c	9.011 ± 0.001 Å
α	90°
β	102.052 ± 0.003°
γ	90°
Cell volume	771.06 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0553
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
285532 (current)	2023-08-05	cif/ Updating files of 7246997, 7246998, 7246999, 7247000 Original log message: Adding full bibliography for 7246997--7247000.cif.	7246998.cif
285104	2023-07-09	cif/ Adding structures of 7246997, 7246998, 7246999, 7247000 via cif-deposit CGI script.	7246998.cif