Crystallography Open Database

Information card for entry 7061004

Preview

Coordinates	7061004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H5 K N8 O12
Calculated formula	C4 H5 K N8 O12
Title of publication	Combining potassium with positive oxygen-balanced polynitropyrazole: a promising way to develop green primary explosives
Authors of publication	Guo, Benyue; Zhang, Xiya; Lin, Xiangyang; Huang, Haifeng; Yang, Jun
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	43
Pages of publication	20426 - 20431
a	11.266 ± 0.006 Å
b	6.3213 ± 0.0019 Å
c	19.213 ± 0.007 Å
α	90°
β	103.155 ± 0.017°
γ	90°
Cell volume	1332.4 ± 1 Å³
Cell temperature	140 K
Ambient diffraction temperature	140 K
Number of distinct elements	5
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	0.1183
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
271189 (current)	2021-12-07	cif/ Updating files of 7061003, 7061004 Original log message: Adding full bibliography for 7061003--7061004.cif.	7061004.cif
269893	2021-10-12	cif/ Adding structures of 7061003, 7061004 via cif-deposit CGI script.	7061004.cif