Crystallography Open Database

Information card for entry 4517826

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Structure parameters

Formula	C6 H4 N14 O6
Calculated formula	C6 H4 N14 O6
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	6.0246 ± 0.0002 Å
b	15.4056 ± 0.0004 Å
c	7.6501 ± 0.0002 Å
α	90°
β	111.344 ± 0.002°
γ	90°
Cell volume	661.33 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1339
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4517826.cif
253626	2020-07-02	cif/ Adding structures of 4517826 via cif-deposit CGI script.	4517826.cif