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Information card for entry 7120695
Preview
| Coordinates | 7120695.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | tetra-3,6-phenanthrylene-octacarboxylate |
|---|---|
| Formula | C82 H69 Cl3 O17 |
| Calculated formula | C82 H69 Cl3 O17 |
| SMILES | C(Cl)(Cl)Cl.c12c3c4c(c(c2ccc(c1)c1cc2c5cc(c6cc7c8cc(ccc8c(C(=O)OCC)c(c7cc6)C(=O)OCC)c6cc7c8cc(c(cc4)c3)ccc8c(c(C(=O)OCC)c7cc6)C(=O)OCC)ccc5c(c(c2cc1)C(=O)OCC)C(=O)OCC)C(=O)OCC)C(=O)OCC.OC |
| 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 | 14.0409 ± 0.0016 Å |
| b | 15.132 ± 0.002 Å |
| c | 19.481 ± 0.002 Å |
| α | 111.079 ± 0.008° |
| β | 92.542 ± 0.006° |
| γ | 114.545 ± 0.005° |
| Cell volume | 3420.3 ± 0.8 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 | 0.1424 |
| Residual factor for significantly intense reflections | 0.1237 |
| Weighted residual factors for significantly intense reflections | 0.3599 |
| Weighted residual factors for all reflections included in the refinement | 0.3713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| 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. |
7120695.cif |
| 201154 | 2017-09-22 | cif/ Adding structures of 7120695, 7120696, 7120697 via cif-deposit CGI script. |
7120695.cif |
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Users of the data should acknowledge the original authors of the
structural data.