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Information card for entry 4104139
Preview
Coordinates | 4104139.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C60 H80 Cu4 N8 O36 |
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Calculated formula | C60 H80 Cu4 N8 O36 |
SMILES | C12=[O][Cu]34([N](C)(C)CC[N]3(C)C)(O1)OC(=[O]4)c1cc(cc(C3=[O][Cu]45([N](C)(C)CC[N]4(C)C)(O3)[O]=C(c3cc(cc(C4=[O][Cu]67([N](C)(C)CC[N]6(C)C)(O4)[O]=C(c4cc(cc(C6=[O][Cu]89([N](C)(C)CC[N]8(C)C)(O6)[O]=C(c6cc(cc2c6)C(=O)O)O9)c4)C(=O)O)O7)c3)C(=O)O)O5)c1)C(=O)O.O.O.O.O.O.O.O.O.O.O.O.O |
Title of publication | Constructing Robust Channel Structures by Packing Metallacalixarenes: Reversible Single-Crystal-to-Single-Crystal Dehydration |
Authors of publication | Cristian D. Ene; Augustin M. Madalan; Catalin Maxim; Bogdan Jurca; Narcis Avarvari; Marius Andruh |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2009 |
Journal volume | 131 |
Pages of publication | 4586 - 4587 |
a | 17.363 ± 0.003 Å |
b | 17.363 ± 0.003 Å |
c | 14.709 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4434.4 ± 1.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 104 |
Hermann-Mauguin space group symbol | P 4 n c |
Hall space group symbol | P 4 -2n |
Residual factor for all reflections | 0.1234 |
Residual factor for significantly intense reflections | 0.0722 |
Weighted residual factors for significantly intense reflections | 0.1651 |
Weighted residual factors for all reflections included in the refinement | 0.1916 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4104139.html
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Users of the data should acknowledge the original authors of the
structural data.