Crystallography Open Database

Information card for entry 2023320

2023319 << 2023320 >> 2023321

Preview

Coordinates	2023320.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5,5'-(Triaz-1-ene-1,3-diyl)bis(3-nitro-1<i>H</i>-1,2,4-triazole)–triethylammonium nitrate (1/1)
Formula	C10 H19 N13 O7
Calculated formula	C9.9985 H18.996 N12.9997 O7
Title of publication	Crystal structure of the 1:1 cocrystal 5,5′-(triaz-1-ene-1,3-diyl)bis(3-nitro-1H-1,2,4-triazole)–triethylammonium nitrate
Authors of publication	Gettings, Matthew; Zeller, Matthias; Piercey, Davin
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	12
a	13.2412 ± 0.0006 Å
b	14.3856 ± 0.0006 Å
c	21.3601 ± 0.0011 Å
α	108.186 ± 0.003°
β	99.785 ± 0.003°
γ	91.272 ± 0.003°
Cell volume	3796.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1228
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.1879
Weighted residual factors for all reflections included in the refinement	0.2224
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
296083 (current)	2024-11-23	cif/ Adding structures of 2023320 via cif-deposit CGI script.	2023320.cif