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Information card for entry 4513717
Preview
| Coordinates | 4513717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H46 N2 O10 |
|---|---|
| Calculated formula | C22 H46 N2 O10 |
| SMILES | O.O.C(=O)(CCCCCCCC(=O)[O-])O.C(=O)(CCCCCCCC(=O)[O-])O.C1C[NH2+]CC[NH2+]1 |
| Title of publication | Packing Interactions and Physicochemical Properties of Novel Multicomponent Crystal Forms of the Anti-Inflammatory Azelaic Acid Studied by X-ray and Solid-State NMR |
| Authors of publication | Martins, Inês C. B.; Sardo, Mariana; Santos, Sérgio M.; Fernandes, Auguste; Antunes, Alexandra; André, Vânia; Mafra, Luís; Duarte, M. Teresa |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2016 |
| Journal volume | 16 |
| Journal issue | 1 |
| Pages of publication | 154 |
| a | 8.024 ± 0.002 Å |
| b | 9.472 ± 0.002 Å |
| c | 17.545 ± 0.004 Å |
| α | 96.603 ± 0.01° |
| β | 98.893 ± 0.007° |
| γ | 93.006 ± 0.008° |
| Cell volume | 1305.4 ± 0.5 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1703 |
| Residual factor for significantly intense reflections | 0.0727 |
| Weighted residual factors for significantly intense reflections | 0.1521 |
| Weighted residual factors for all reflections included in the refinement | 0.1794 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.868 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513717.cif |
| 175768 | 2016-02-04 | cif/ Updating files of 4513714, 4513715, 4513716, 4513717, 4513718 Original log message: Adding full bibliography for 4513714--4513718.cif. |
4513717.cif |
| 170654 | 2015-12-03 | cif/ Adding structures of 4513714, 4513715, 4513716, 4513717, 4513718 via cif-deposit CGI script. |
4513717.cif |
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Users of the data should acknowledge the original authors of the
structural data.