Crystallography Open Database

Information card for entry 4517825

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Structure parameters

Formula	C14 H34 N16 O10 S4
Calculated formula	C14 H34 N16 O10 S4
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	7.6145 ± 0.0003 Å
b	10.1856 ± 0.0004 Å
c	12.0493 ± 0.0005 Å
α	106.642 ± 0.001°
β	100.474 ± 0.001°
γ	111.18 ± 0.001°
Cell volume	791.19 ± 0.06 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	0.0876
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	4517825.cif
253625	2020-07-02	cif/ Adding structures of 4517825 via cif-deposit CGI script.	4517825.cif