Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7250347
Preview
| Coordinates | 7250347.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H22 Cl2 N2 O2 S |
|---|---|
| Calculated formula | C19 H22 Cl2 N2 O2 S |
| Title of publication | Mechanochemical Synthesis and 35Cl NMR Crystallography of Ionic Cocrystals of Phenothiazine Drugs |
| Authors of publication | Dowdell, Zachary Thomas; Peach, Austin A.; Purdie, John P.; Holmes, Sean Thomas; Watanabe, Lara K.; Rawson, Jeremy Michael; Schurko, Rob |
| Journal of publication | CrystEngComm |
| Year of publication | 2025 |
| a | 26.9241 ± 0.001 Å |
| b | 7.5422 ± 0.0003 Å |
| c | 21.1043 ± 0.0008 Å |
| α | 90° |
| β | 106.909 ± 0.001° |
| γ | 90° |
| Cell volume | 4100.3 ± 0.3 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0405 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0667 |
| Weighted residual factors for all reflections included in the refinement | 0.0715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299451 (current) | 2025-04-30 | cif/ Adding structures of 7250347, 7250348 via cif-deposit CGI script. |
7250347.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.