Crystallography Open Database

Information card for entry 4134131

Preview

Coordinates	4134131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51.5 H48.5 Cl1.5 Hg N18 O6
Calculated formula	C51.5 H48.5 Cl1.5 Hg N18 O6
SMILES	[Hg]123([n]4c(c5cccc[n]15)ccc(c4)CNC(=O)Nc1nc(=O)cc([nH]1)C)([n]1c(c4[n]2cccc4)ccc(c1)CNC(=O)Nc1nc(=O)cc([nH]1)C)[n]1c(c2[n]3cccc2)ccc(c1)CNC(=O)Nc1nc(=O)cc([nH]1)C.ClC(Cl)Cl
Title of publication	Selective Formation of S4- and T-Symmetric Supramolecular Tetrahedral Cages and Helicates in Polar Media Assembled via Cooperative Action of Coordination and Hydrogen-Bonds.
Authors of publication	Shi, Qixun; Zhou, Xiaohong; Yuan, Wei; Su, Xiaoshi; Neniškis, Algirdas; Wei, Xin; Taujenis, Lukas; Snarskis, Gustautas; Ward, Jas S.; Rissanen, Kari; de Mendoza, Javier; Orentas, Edvinas
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	27.9046 ± 0.0008 Å
b	27.1387 ± 0.001 Å
c	20.2736 ± 0.0009 Å
α	90°
β	92.255 ± 0.002°
γ	90°
Cell volume	15341.2 ± 1 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1959
Residual factor for significantly intense reflections	0.1335
Weighted residual factors for significantly intense reflections	0.3611
Weighted residual factors for all reflections included in the refinement	0.4101
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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
254431 (current)	2020-07-21	cif/4 Fixing Z values and formulae	4134131.cif
247901	2020-02-06	cif/ Adding structures of 4134131 via cif-deposit CGI script.	4134131.cif