Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1559550
Preview
| Coordinates | 1559550.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | trans-Dichlorotitanium(IV) Tetraphenylporphyrin |
|---|---|
| Formula | C44 H28 Cl2 N4 Ti |
| Calculated formula | C44 Cl2 N4 Ti |
| SMILES | [n]12c3=C(c4n5[Ti]61(Cl)([n]1c(ccc1=C(c5cc4)c1ccccc1)C(=c1n6c(=C(c2cc3)c2ccccc2)cc1)c1ccccc1)Cl)c1ccccc1 |
| Title of publication | A Synchrotron X-Ray Powder Diffraction Study of the Structure of trans-Dichlorotitanium(IV) Tetraphenylporphyrin |
| Authors of publication | Christensen, A. Norlund; Grand, A.; Lehmann, M. S.; Cox, D. E. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1990 |
| Journal volume | 44 |
| Pages of publication | 103 - 105 |
| a | 13.5956 ± 0.0002 Å |
| b | 13.5956 ± 0.0002 Å |
| c | 9.8681 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1824.02 ± 0.04 Å3 |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 87 |
| Hermann-Mauguin space group symbol | I 4/m |
| Hall space group symbol | -I 4 |
| Residual factor R(I) for significantly intense reflections | 0.128 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.315 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259247 (current) | 2020-11-25 | cif/ Adding structures of 1559550 via cif-deposit CGI script. |
1559550.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.