Crystallography Open Database

Information card for entry 4517827

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Structure parameters

Formula	C6 H5 Cl2 N10 O9
Calculated formula	C6 H5 Cl2 N10 O9
Title of publication	Derivatives of 3,6-Bis(3-aminofurazan-4-ylamino)-1,2,4,5-tetrazine: Excellent Energetic Properties with Lower Sensitivities.
Authors of publication	Yu, Qiong; Yang, Hongwei; Imler, Gregory H.; Parrish, Damon A.; Cheng, Guangbin; Shreeve, Jean'ne M.
Journal of publication	ACS applied materials & interfaces
Year of publication	2020
a	6.2712 ± 0.0012 Å
b	8.2089 ± 0.0016 Å
c	15.652 ± 0.003 Å
α	86.144 ± 0.006°
β	88.008 ± 0.006°
γ	73.919 ± 0.006°
Cell volume	772.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1134
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.1939
Weighted residual factors for all reflections included in the refinement	0.2164
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517827.cif
253627	2020-07-02	cif/ Adding structures of 4517827 via cif-deposit CGI script.	4517827.cif