Crystallography Open Database

Information card for entry 7058070

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Structure parameters

Formula	C3 H2 N6
Calculated formula	C3 H2 N6
Title of publication	Synthesis and properties of insensitive [1,2,4]triazolo[4,3-b]-1,2,4,5-tetrazine explosives
Authors of publication	Wang, Guilong; Lu, Tian; Fan, Guijuan; Yin, Hongquan; Chen, Fu-Xue
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	4
Pages of publication	1663
a	5.4334 ± 0.0007 Å
b	6.5582 ± 0.0009 Å
c	13.8317 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	492.87 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0916
Residual factor for significantly intense reflections	0.0886
Weighted residual factors for significantly intense reflections	0.2403
Weighted residual factors for all reflections included in the refinement	0.2426
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7058070.cif
224800	2019-11-08	cif/ Updating files of 7058070, 7058071 Original log message: Adding full bibliography for 7058070--7058071.cif.	7058070.cif
212648	2018-12-19	cif/ Adding structures of 7058070, 7058071 via cif-deposit CGI script.	7058070.cif