Crystallography Open Database

Information card for entry 7058071

Preview

Coordinates	7058071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H2 Cl N7
Calculated formula	C3 H2 Cl N7
SMILES	Clc1n2nc(nnc2nn1)N
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	7.5145 ± 0.0011 Å
b	6.2774 ± 0.0009 Å
c	13.7315 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	647.74 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0312
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
224800 (current)	2019-11-08	cif/ Updating files of 7058070, 7058071 Original log message: Adding full bibliography for 7058070--7058071.cif.	7058071.cif
212648	2018-12-19	cif/ Adding structures of 7058070, 7058071 via cif-deposit CGI script.	7058071.cif