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Information card for entry 1557661
Preview
| Coordinates | 1557661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H28 O4 |
|---|---|
| Calculated formula | C15 H28 O4 |
| SMILES | O=C(O)CCCCCCCCCCCCCC(=O)O |
| Title of publication | Probing the structural pathway of conformational polymorph nucleation by comparing a series of α,ω-alkanedicarboxylic acids |
| Authors of publication | Shi, Peng; Xu, Shijie; Ma, Yiming; Tang, Weiwei; Zhang, Feng; Wang, Jingkang; Gong, Junbo |
| Journal of publication | IUCrJ |
| Year of publication | 2020 |
| Journal volume | 7 |
| Journal issue | 3 |
| a | 5.4671 ± 0.0003 Å |
| b | 9.2806 ± 0.0005 Å |
| c | 29.827 ± 0.0014 Å |
| α | 90° |
| β | 94.449 ± 0.004° |
| γ | 90° |
| Cell volume | 1508.8 ± 0.14 Å3 |
| Cell temperature | 128.15 K |
| Ambient diffraction temperature | 128.15 K |
| Number of distinct elements | 3 |
| 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 | 0.0688 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
1557661.cif |
| 249730 | 2020-03-26 | cif/ Adding structures of 1557660, 1557661 via cif-deposit CGI script. |
1557661.cif |
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Users of the data should acknowledge the original authors of the
structural data.