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Information card for entry 1558632
Preview
| Coordinates | 1558632.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H92 N2 O4 |
|---|---|
| Calculated formula | C60 H92 N2 O4 |
| SMILES | n1ccc(cc1)c1ccncc1.OC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCC.C(=O)(CCCCCCCCC#CC#CCCCCCCCCCCCC)O |
| Title of publication | The Crystal Engineering of Radiation-Sensitive Diacetylene Cocrystals and Salts |
| Authors of publication | Hall, Amy V.; Yufit, Dimitrii S.; Apperley, D. C.; Senak, Larry; Musa, Osama; Hood, David K.; Steed, Jonathan W. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 5.4415 ± 0.0002 Å |
| b | 8.9535 ± 0.0004 Å |
| c | 55.673 ± 0.003 Å |
| α | 90° |
| β | 90.8823 ± 0.001° |
| γ | 90° |
| Cell volume | 2712.1 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.151 |
| Weighted residual factors for all reflections included in the refinement | 0.1553 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558632.cif |
| 254418 | 2020-07-21 | cif/ Adding structures of 1558626, 1558627, 1558628, 1558629, 1558630, 1558631, 1558632, 1558633 via cif-deposit CGI script. |
1558632.cif |
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Users of the data should acknowledge the original authors of the
structural data.