Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4083055
Preview
| Coordinates | 4083055.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H74 Ir N7 O4 |
|---|---|
| Calculated formula | C72 H74 Ir N7 O4 |
| SMILES | [Ir]123(C(=O)NCc4ccccc4)([n]4c5=C(c6ccc(C(=c7ccc(C(=c8ccc(=C(c4cc5)c4ccc(C)cc4)n18)c1ccc(C)cc1)[n]27)c1ccc(C)cc1)n36)c1ccc(C)cc1)[n]1ccn(C)c1.O1CCCC1.O1CCCC1.O1CCCC1 |
| Title of publication | Addition of Amines to a Carbonyl Ligand: Syntheses, Characterization, and Reactivities of Iridium(III) Porphyrin Carbamoyl Complexes |
| Authors of publication | Dairo, Taiwo O.; Ellern, Arkady; Angelici, Robert J.; Woo, L. Keith |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 9 |
| Pages of publication | 2266 |
| a | 9.833 ± 0.003 Å |
| b | 16.673 ± 0.005 Å |
| c | 20.164 ± 0.007 Å |
| α | 77.2 ± 0.005° |
| β | 86.527 ± 0.005° |
| γ | 81.073 ± 0.005° |
| Cell volume | 3183.4 ± 1.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0725 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1369 |
| Weighted residual factors for all reflections included in the refinement | 0.1463 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178719 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/30. |
4083055.cif |
| 115886 | 2014-06-05 | cif/ Updating files of 4083055, 4083056 Original log message: Adding full bibliography for 4083055--4083056.cif. |
4083055.cif |
| 110425 | 2014-04-19 | cif/ Adding structures of 4083055, 4083056 via cif-deposit CGI script. |
4083055.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.