Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554400
Preview
| Coordinates | 1554400.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5,6-dioxophenanthriporphyrin |
|---|---|
| Formula | C43 H26 N2 O2 |
| Calculated formula | C43 H26 N2 O2 |
| SMILES | c12ccc3C(=O)C(=O)c4ccc(C(=c5ccc(C(=c6ccc(=C1c1ccccc1)[nH]6)c1ccccc1)n5)c1ccccc1)cc4c3c2 |
| Title of publication | Aromaticity control via modifications of a macrocyclic frame: 5,6-dimethoxyphenanthriporphyrin and 5,6-dioxophenanthriporphyrin |
| Authors of publication | Kupietz, Kamil; Białek, Michał J.; Białońska, Agata; Szyszko, Bartosz; Latos-Grażyński, Lechosław |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 21 |
| Pages of publication | 3068 |
| a | 9.516 ± 0.003 Å |
| b | 11.551 ± 0.006 Å |
| c | 13.616 ± 0.007 Å |
| α | 91.24 ± 0.04° |
| β | 106.05 ± 0.04° |
| γ | 99.94 ± 0.03° |
| Cell volume | 1412.9 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.3027 |
| Residual factor for significantly intense reflections | 0.1221 |
| Weighted residual factors for significantly intense reflections | 0.2214 |
| Weighted residual factors for all reflections included in the refinement | 0.3452 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.895 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554400.cif |
| 237194 | 2019-11-24 | cif/ Adding structures of 1554400, 1554401, 1554402 via cif-deposit CGI script. |
1554400.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.