Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1571515
Preview
| Coordinates | 1571515.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 24047z |
|---|---|
| Chemical name | Benzo[<i>a</i>][1,4]benzothiazino[3,2-<i>c</i>]phenothiazine |
| Formula | C22 H12 N2 S2 |
| Calculated formula | C22 H12 N2 S2 |
| SMILES | S1c2c(N=C3C1=C1Sc4c(N=C1c1c3cccc1)cccc4)cccc2 |
| Title of publication | Benzo[a][1,4]benzothiazino[3,2-c]phenothiazine |
| Authors of publication | Bader, Mamoun M.; Pham, Phuong-Truc T.; Abu Khodair, Salma S.; Saleh, Maysoon I. |
| Journal of publication | IUCrData |
| Year of publication | 2024 |
| Journal volume | 9 |
| Journal issue | 4 |
| Pages of publication | x240357 |
| a | 11.7365 ± 0.0005 Å |
| b | 3.8149 ± 0.0002 Å |
| c | 35.726 ± 0.0015 Å |
| α | 90° |
| β | 97.669 ± 0.002° |
| γ | 90° |
| Cell volume | 1585.27 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0564 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300370 (current) | 2025-07-05 | Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
1571515.cif |
| 291432 | 2024-05-01 | cif/ Adding structures of 1571515 via cif-deposit CGI script. |
1571515.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.