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Information card for entry 7053752
Preview
| Coordinates | 7053752.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H34 N4 O4 |
|---|---|
| Calculated formula | C38 H34 N4 O4 |
| SMILES | O(c1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1ccc2)c5O)CC#N)c4O)CC#N)c3O)CC#N)CC.N#CC |
| Title of publication | Trianionic calix[4]arene monoalkoxy derivatives: synthesis, solid-state structures and self-assembly properties |
| Authors of publication | Suwinska, Kinga; Shkurenko, Oleksandr; Mbemba, Cyrille; Leydier, Antoine; Jebors, Said; Coleman, Anthony W.; Matar, Rima; Falson, Pierre |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2008 |
| Journal volume | 32 |
| Journal issue | 11 |
| Pages of publication | 1988 |
| a | 11.3123 ± 0.0004 Å |
| b | 11.9398 ± 0.0005 Å |
| c | 12.7159 ± 0.0004 Å |
| α | 72.295 ± 0.002° |
| β | 83.791 ± 0.002° |
| γ | 74.991 ± 0.002° |
| Cell volume | 1579.52 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0702 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1094 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053752.cif |
| 180091 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/37. |
7053752.cif |
| 96605 | 2014-01-29 | cif/ Adding structures of 7053750, 7053751, 7053752, 7053753 via cif-deposit CGI script. |
7053752.cif |
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Users of the data should acknowledge the original authors of the
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