Crystallography Open Database

Information card for entry 8106974

Preview

Coordinates	8106974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11 K N16 O5
Calculated formula	C9 H11 K N16 O5
Title of publication	Crystal structure of potassium (E)-5-oxo-4-((5-oxo-1H-1,2,4-triazol-4(5H)-yl)diazenyl)-4,5-dihydro-1,2,4-triazol-1-ide – (E)-4,4-diazene-1,2-diylbis(2,4-dihydro-3H-1,2,4-triazol-3-one) – methanol (1/1/1), C9H11N16KO5
Authors of publication	Zhao, Benbo; Ge, Zhen; Luo, Yunjun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	679 - 680
a	7.983 ± 0.002 Å
b	9.731 ± 0.002 Å
c	12.3 ± 0.004 Å
α	84.689 ± 0.009°
β	86.779 ± 0.009°
γ	69.45 ± 0.007°
Cell volume	890.6 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
282036 (current)	2023-03-24	cif/ Adding structures of 8106974 via cif-deposit CGI script.	8106974.cif