Crystallography Open Database

Information card for entry 4517824

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Structure parameters

Formula	C28 H56 N18 O20
Calculated formula	C28 H56 N18 O20
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	9.7943 ± 0.0011 Å
b	10.4746 ± 0.0013 Å
c	13.0589 ± 0.0018 Å
α	97.585 ± 0.004°
β	90.245 ± 0.004°
γ	114.797 ± 0.003°
Cell volume	1202.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1334
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4517824.cif
253624	2020-07-02	cif/ Adding structures of 4517824 via cif-deposit CGI script.	4517824.cif