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Information card for entry 7120696
Preview
| Coordinates | 7120696.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C70 H66 Cl6 O16 |
|---|---|
| Calculated formula | C70 H66 Cl6 O16 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.O(C(=O)C1=C(c2ccc(cc2)C(=C(c2ccc(c3ccc(C(=C(c4ccc(C(=C(c5ccc(c6ccc1cc6)cc5)C(=O)OCC)C(=O)OCC)cc4)C(=O)OCC)C(=O)OCC)cc3)cc2)C(=O)OCC)C(=O)OCC)C(=O)OCC)CC |
| Title of publication | Non-Planar Oligoarylene Macrocycles from Biphenyl |
| Authors of publication | Robert, Antoine; Dechambenoit, Pierre; Hillard, Elizabeth A.; Bock, Harald; Durola, Fabien |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 13.6192 ± 0.0012 Å |
| b | 13.9816 ± 0.0012 Å |
| c | 19.4394 ± 0.0016 Å |
| α | 84.693 ± 0.004° |
| β | 87.138 ± 0.004° |
| γ | 66.145 ± 0.004° |
| Cell volume | 3370.6 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0874 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.1346 |
| Weighted residual factors for all reflections included in the refinement | 0.1523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7120696.cif |
| 201154 | 2017-09-22 | cif/ Adding structures of 7120695, 7120696, 7120697 via cif-deposit CGI script. |
7120696.cif |
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Users of the data should acknowledge the original authors of the
structural data.