Crystallography Open Database

Information card for entry 7059007

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Coordinates	7059007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H15 Cl N12 O5
Calculated formula	C9 H15 Cl N12 O5
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	9.5165 ± 0.0009 Å
b	8.7913 ± 0.0008 Å
c	20.3743 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1704.6 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0921
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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