Crystallography Open Database

Information card for entry 7062908

Preview

Coordinates	7062908.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-amino-3,8-dinitro-pyrazolo[5,1-c][1,2,4]triazine
Formula	C5 H7 N7 O6
Calculated formula	C5 H7 N7 O6
Title of publication	Concise synthesis of a fused energetic pyrazolotriazine with good performance
Authors of publication	Shi, Haichuan; Wang, Yuqing; Wang, Xinyu; Zhang, Xiaotian; Huang, Ming; Yang, Haijun; Luo, Zhenghang
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	3
Pages of publication	1212 - 1216
a	9.2737 ± 0.0013 Å
b	6.2094 ± 0.0008 Å
c	9.4529 ± 0.0012 Å
α	90°
β	114.864 ± 0.016°
γ	90°
Cell volume	493.88 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.1584
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.1914
Weighted residual factors for all reflections included in the refinement	0.2129
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
289603 (current)	2024-02-04	cif/ Updating files of 7062908, 7062909 Original log message: Adding full bibliography for 7062908--7062909.cif.	7062908.cif
288237	2023-12-12	cif/ Adding structures of 7062908, 7062909 via cif-deposit CGI script.	7062908.cif