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Information card for entry 7151664
Preview
| Coordinates | 7151664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C100 H104 N16 O24 |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151664.cif |
| 180302 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/16. |
7151664.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151664.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151664.cif |
| 14979 | 2011-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7151660, 7151661, 7151662, 7151663, 7151664, 7151665, 7151666 via cif-deposit CGI script. |
7151664.cif |
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Users of the data should acknowledge the original authors of the
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