Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7247114
Preview
| Coordinates | 7247114.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Nicotinamide Sorbic acid |
|---|---|
| Chemical name | Nicotinamide 2e,4e-hexadienoicacid |
| Formula | C12 H14 N2 O3 |
| Calculated formula | C12 H14 N2 O3 |
| SMILES | O=C(O)/C=C/C=C/C.O=C(N)c1cnccc1 |
| 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 | 4.0241 ± 0.0002 Å |
| b | 7.3014 ± 0.0003 Å |
| c | 20.0901 ± 0.001 Å |
| α | 97.098 ± 0.004° |
| β | 92.087 ± 0.004° |
| γ | 90.663 ± 0.003° |
| Cell volume | 585.29 ± 0.05 Å3 |
| Cell temperature | 113.15 K |
| Ambient diffraction temperature | 113.15 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 | 0.0585 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1281 |
| Weighted residual factors for all reflections included in the refinement | 0.1339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| 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. |
7247114.cif |
| 285398 | 2023-08-01 | cif/ Adding structures of 7247113, 7247114, 7247115 via cif-deposit CGI script. |
7247114.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.