Crystallography Open Database

Information card for entry 7059009

Preview

Coordinates	7059009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11 N11
Calculated formula	C9 H11 N11
Title of publication	New green energetic materials based on unsymmetrically substituted pyrazole-tetrazine and hydroperchlorate thereof
Authors of publication	Yang, Zhen-Li; Wang, Zhen; Cao, Wenli; Li, Tong; Yang, Junqing; Zhang, Jianguo
Journal of publication	New Journal of Chemistry
Year of publication	2019
a	8.254 ± 0.0007 Å
b	9.5081 ± 0.0008 Å
c	16.5219 ± 0.0013 Å
α	90°
β	110.991 ± 0.003°
γ	90°
Cell volume	1210.59 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1637
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1669
Goodness-of-fit parameter for all reflections included in the refinement	0.888
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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