Crystallography Open Database

Information card for entry 2312574

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Structure parameters

Chemical name	Aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) dibromide
Formula	C18 H14 Br2 N6 O Zn
Calculated formula	C18 H14 Br2 N6 O Zn
Title of publication	Crystal structures, phase transition, and Hirshfeld surface analyses of the bromide and chloride congeners of aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) halide.
Authors of publication	Dailey, Maegan; Jackson, Eric W.; Ramadhar, Timothy R.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	9
a	9.9449 ± 0.0003 Å
b	14.1246 ± 0.0004 Å
c	14.3921 ± 0.0004 Å
α	90°
β	93.216 ± 0.002°
γ	90°
Cell volume	2018.44 ± 0.1 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0873
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for significantly intense reflections	0.236
Weighted residual factors for all reflections included in the refinement	0.249
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
294093 (current)	2024-08-13	cif/ hkl/ Adding structures of 2312573, 2312574, 2312575 via cif-deposit CGI script.	2312574.cif 2312574.hkl