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Information card for entry 1557660
Preview
| Coordinates | 1557660.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C13 H24 O4 |
|---|---|
| Calculated formula | C13 H24 O4 |
| SMILES | O=C(O)CCCCCCCCCCCC(=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 | 5.5195 ± 0.0011 Å |
| b | 9.4058 ± 0.0019 Å |
| c | 26.283 ± 0.005 Å |
| α | 90° |
| β | 90.84 ± 0.03° |
| γ | 90° |
| Cell volume | 1364.3 ± 0.5 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113.15 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0808 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1826 |
| Weighted residual factors for all reflections included in the refinement | 0.2351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
1557660.cif |
| 249730 | 2020-03-26 | cif/ Adding structures of 1557660, 1557661 via cif-deposit CGI script. |
1557660.cif |
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Users of the data should acknowledge the original authors of the
structural data.