Crystallography Open Database

Information card for entry 7059008

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Coordinates	7059008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 Cl N11 O4
Calculated formula	C9 H12 Cl N11 O4
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	7.2659 ± 0.0009 Å
b	9.2453 ± 0.0014 Å
c	11.8288 ± 0.0016 Å
α	72.19 ± 0.002°
β	86.574 ± 0.003°
γ	84.812 ± 0.003°
Cell volume	752.99 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0939
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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