Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7247836
Preview
| Coordinates | 7247836.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H16 N3 O3 |
|---|---|
| Calculated formula | C12 H16 N3 O3 |
| Title of publication | The design of a series of cocrystals featuring dicarboxylic acid with a modified isoniazid derivative |
| Authors of publication | Scheepers, Matthew C.; Lemmerer, Andreas |
| Journal of publication | CrystEngComm |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 3 |
| Pages of publication | 268 - 276 |
| a | 19.0668 ± 0.001 Å |
| b | 8.1886 ± 0.0004 Å |
| c | 8.0487 ± 0.0004 Å |
| α | 90° |
| β | 91.561 ± 0.003° |
| γ | 90° |
| Cell volume | 1256.18 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0701 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.1225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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 |
|---|---|---|---|
| 289458 (current) | 2024-02-04 | cif/ Updating files of 7247836, 7247837, 7247838, 7247839, 7247840 Original log message: Adding full bibliography for 7247836--7247840.cif. |
7247836.cif |
| 288103 | 2023-12-07 | cif/ Adding structures of 7247836, 7247837, 7247838, 7247839, 7247840 via cif-deposit CGI script. |
7247836.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.