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Information card for entry 7151664
Preview
Coordinates | 7151664.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C100 H104 N16 O24 |
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Calculated formula | C100 H104 N16 O24 |
SMILES | O(c1c2cc(c(OCCNc3ccccc3N(=O)=O)c1)C(c1cc(C(c3cc(C(c4cc(C2CC)c(OCCNc2ccccc2N(=O)=O)cc4OCCNc2ccccc2N(=O)=O)CC)c(OCCNc2ccccc2N(=O)=O)cc3OCCNc2ccccc2N(=O)=O)CC)c(OCCNc2ccccc2N(=O)=O)cc1OCCNc1ccccc1N(=O)=O)CC)CCNc1ccccc1N(=O)=O |
Title of publication | Conformational polymorphism and amphiphilic properties of resorcinarene octapodands. |
Authors of publication | Helttunen, Kaisa; Nauha, Elisa; Kurronen, Anni; Shahgaldian, Patrick; Nissinen, Maija |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2011 |
Journal volume | 9 |
Journal issue | 3 |
Pages of publication | 906 - 914 |
a | 11.9965 ± 0.0003 Å |
b | 20.2594 ± 0.0005 Å |
c | 22.8564 ± 0.0005 Å |
α | 114.695 ± 0.001° |
β | 96.967 ± 0.0009° |
γ | 99.77 ± 0.002° |
Cell volume | 4857.9 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1175 |
Residual factor for significantly intense reflections | 0.0675 |
Weighted residual factors for significantly intense reflections | 0.1598 |
Weighted residual factors for all reflections included in the refinement | 0.1812 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/7151664.html
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Users of the data should acknowledge the original authors of the
structural data.