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Information card for entry 2311698
Preview
| Coordinates | 2311698.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | TW-10-45 1,8-di(iodoethynyl)anthracene, (4,4'-bipyridyl-1-oxide)2 |
|---|---|
| Formula | C38 H24 I2 N4 O2 |
| Calculated formula | C38 H24 I2 N4 O2 |
| SMILES | c12c(cccc1cc1cccc(c1c2)C#C[I][n]1ccc(cc1)c1ccn(=O)cc1)C#C[I][n]1ccc(cc1)c1ccn(=O)cc1 |
| Title of publication | A new tecton with parallel halogen-bond donors: a path to supramolecular rectangles. |
| Authors of publication | Wijethunga, Tharanga K.; Đaković, Marijana; Desper, John; Aakeröy, Christer B |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 2 |
| Pages of publication | 163 - 167 |
| a | 9.6027 ± 0.0018 Å |
| b | 10.0523 ± 0.0019 Å |
| c | 18.021 ± 0.004 Å |
| α | 85.6 ± 0.005° |
| β | 80.043 ± 0.005° |
| γ | 68.603 ± 0.005° |
| Cell volume | 1595.1 ± 0.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311698.cif |
| 246088 | 2019-12-26 | cif/ Adding structures of 2311696, 2311697, 2311698, 2311699, 2311700 via cif-deposit CGI script. |
2311698.cif |
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Users of the data should acknowledge the original authors of the
structural data.