Crystallography Open Database

Information card for entry 7246999

Preview

Coordinates	7246999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H5 N7 O7
Calculated formula	C3 H5 N7 O7
SMILES	O=N(=O)c1nnn(C(=N([O-])=O)N(=O)=O)c1.O[NH3+]
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	4.882 ± 0.0005 Å
b	10.0306 ± 0.001 Å
c	8.9963 ± 0.0009 Å
α	90°
β	95.203 ± 0.004°
γ	90°
Cell volume	438.73 ± 0.08 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7246999.cif
285104	2023-07-09	cif/ Adding structures of 7246997, 7246998, 7246999, 7247000 via cif-deposit CGI script.	7246999.cif