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Information card for entry 7247115
Preview
| Coordinates | 7247115.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2,6-Diaminopyridinium Sorbate monohydrate |
|---|---|
| Chemical name | 2,6-Diaminopyridinium 2e,4e-hexadienoicate monohydrate |
| Formula | C11 H17 N3 O3 |
| Calculated formula | C11 H17 N3 O3 |
| SMILES | [O-]C(=O)/C=C/C=C/C.[nH+]1c(N)cccc1N.O |
| Title of publication | Molecular simulation studies on the design of multicomponent sorbic acid crystals for tuning solubility |
| Authors of publication | Li, Chang; Wu, Di; Gao, Zhenguo; Chen, Wei |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 34 |
| Pages of publication | 4889 - 4901 |
| a | 8.8238 ± 0.0003 Å |
| b | 11.919 ± 0.0003 Å |
| c | 11.9562 ± 0.0003 Å |
| α | 90° |
| β | 95.671 ± 0.003° |
| γ | 90° |
| Cell volume | 1251.29 ± 0.06 Å3 |
| Cell temperature | 113.15 K |
| Ambient diffraction temperature | 113.15 K |
| Number of distinct elements | 4 |
| 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 | 0.0415 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.1046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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 |
|---|---|---|---|
| 286126 (current) | 2023-09-05 | cif/ Updating files of 7247113, 7247114, 7247115 Original log message: Adding full bibliography for 7247113--7247115.cif. |
7247115.cif |
| 285398 | 2023-08-01 | cif/ Adding structures of 7247113, 7247114, 7247115 via cif-deposit CGI script. |
7247115.cif |
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Users of the data should acknowledge the original authors of the
structural data.