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Information card for entry 4134131
Preview
Coordinates | 4134131.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C51.5 H48.5 Cl1.5 Hg N18 O6 |
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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 Fobs | No |
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The link is: https://www.crystallography.net/4134131.html
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