Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1569038
Preview
| Coordinates | 1569038.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H23 Cl3 N2 O3 S3 |
|---|---|
| Calculated formula | C16 H23 Cl3 N2 O3 S3 |
| Title of publication | Functionalization and Coordination Effects on the Structural Chemistry of Pendant Arm Derivatives of 1,4,7-trithia-10-aza-cyclododecane ([12]aneNS3) |
| Authors of publication | Caltagirone, Claudia; Aragoni, Maria Carla; Arca, Massimiliano; Blake, Alexander John; Demartin, Francesco; Garau, Alessandra; Podda, Enrico; Pop, Alexandra; Lippolis, Vito; Silvestru, Cristian |
| Journal of publication | Crystals |
| Year of publication | 2023 |
| Journal volume | 13 |
| Journal issue | 4 |
| Pages of publication | 616 |
| a | 8.5163 ± 0.0009 Å |
| b | 9.5058 ± 0.001 Å |
| c | 14.5582 ± 0.0015 Å |
| α | 73.29 ± 0.01° |
| β | 89.59 ± 0.01° |
| γ | 85.96 ± 0.01° |
| Cell volume | 1125.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0751 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1326 |
| Weighted residual factors for all reflections included in the refinement | 0.1428 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283523 (current) | 2023-05-05 | cif/ Adding structures of 1569038 via cif-deposit CGI script. |
1569038.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.