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Information card for entry 1558633
Preview
| Coordinates | 1558633.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H17 N O3 |
|---|---|
| Calculated formula | C8 H17 N O3 |
| SMILES | [O-]C(=O)CCC.O1CC[NH2+]CC1 |
| 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 | 20.0926 ± 0.0014 Å |
| b | 8.0678 ± 0.0006 Å |
| c | 11.6061 ± 0.0008 Å |
| α | 90° |
| β | 97.064 ± 0.003° |
| γ | 90° |
| Cell volume | 1867.1 ± 0.2 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.1011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1558633.cif |
| 254418 | 2020-07-21 | cif/ Adding structures of 1558626, 1558627, 1558628, 1558629, 1558630, 1558631, 1558632, 1558633 via cif-deposit CGI script. |
1558633.cif |
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Users of the data should acknowledge the original authors of the
structural data.