Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4088088
Preview
| Coordinates | 4088088.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H24 N6 |
|---|---|
| Calculated formula | C34 H24 N6 |
| SMILES | c1cc(cc(n1)c1cc(ccn1)c1ccc(/N=N/c2ccccc2)cc1)c1ccc(/N=N/c2ccccc2)cc1 |
| Title of publication | Azobenzene-Appended Bis-Cyclometalated Iridium(III) Bipyridyl Complexes |
| Authors of publication | Telleria, Ainara; Pérez-Miqueo, Jorge; Altube, Ainhoa; García-Lecina, Eva; de Cózar, Abel; Freixa, Zoraida |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 23 |
| Pages of publication | 5513 |
| a | 5.3182 ± 0.0002 Å |
| b | 9.8009 ± 0.0004 Å |
| c | 24.1848 ± 0.0008 Å |
| α | 90° |
| β | 92.483 ± 0.003° |
| γ | 90° |
| Cell volume | 1259.4 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0476 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4088088.cif |
| 237250 | 2019-11-24 | cif/ Adding structures of 4088088 via cif-deposit CGI script. |
4088088.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.