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Information card for entry 2006045
Preview
Coordinates | 2006045.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 5,11,17,23-Tetra-tert-butyl-25,27-bis((diethylthiocarbamoyl)- methoxy)-26,28-dihydroxycalix[4]arene |
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Formula | C56 H78 N2 O4 S2 |
Calculated formula | C56 H76 N2 O4 S2 |
SMILES | CCN(C(COc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)O)c3OCC(N(CC)CC)=S)C(C)(C)C)C(C)(C)C)=S)CC |
Title of publication | A Calix[4]arene with Diethylthiocarbamoylmethyloxy Substituents in the 1,3 Positions |
Authors of publication | Drew, M. G. B.; Beer, P. D.; Ogden, M. I. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1997 |
Journal volume | 53 |
Journal issue | 4 |
Pages of publication | 472 - 474 |
a | 12.815 ± 0.009 Å |
b | 14.798 ± 0.012 Å |
c | 15.584 ± 0.014 Å |
α | 82.648 ± 0.01° |
β | 77.869 ± 0.01° |
γ | 67.661 ± 0.01° |
Cell volume | 2669 ± 4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1193 |
Residual factor for significantly intense reflections | 0.0831 |
Weighted residual factors for all reflections | 0.2928 |
Weighted residual factors for significantly intense reflections | 0.244 |
Goodness-of-fit parameter for all reflections | 0.615 |
Goodness-of-fit parameter for significantly intense reflections | 0.602 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/2006045.html
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