Crystallography Open Database

Information card for entry 8106220

Preview

Coordinates	8106220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 N6 O3
Calculated formula	C14 H16 N6 O3
SMILES	[O-]c1n(nnc1C(=O)C)c1ccncc1.O.Nc1cc[nH+]cc1
Title of publication	Crystal structure of 4-aminopyridinium 4-acetyl-(pyridin-4-yl)-1H-1,2,3-triazol-5-olate monohydrate, C14H16N6O3
Authors of publication	Cisterna, Jonathan; Cárdenas, Alejandro; Brito, Iván
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	4
Pages of publication	571 - 573
a	7.789 ± 0.0005 Å
b	8.6069 ± 0.0006 Å
c	12.4753 ± 0.0008 Å
α	77.064 ± 0.004°
β	72.754 ± 0.003°
γ	67.148 ± 0.003°
Cell volume	730.4 ± 0.09 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297.16 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	0.0707
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1465
Weighted residual factors for all reflections included in the refinement	0.1542
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
279501 (current)	2022-11-23	cif/ Adding structures of 8106220 via cif-deposit CGI script.	8106220.cif