Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4076401
Preview
| Coordinates | 4076401.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H45 B Ir N5 |
|---|---|
| Calculated formula | C45 H45 B Ir N5 |
| SMILES | [Ir]1234([n]5n(ccc5)Cc5[n]1nn(c5)Cc1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | New Rhodium(I) and Iridium(I) Complexes Containing Mixed Pyrazolyl–1,2,3-Triazolyl Ligands As Catalysts for Hydroamination |
| Authors of publication | Hua, Carol; Vuong, Khuong Q.; Bhadbhade, Mohan; Messerle, Barbara A. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 5 |
| Pages of publication | 1790 |
| a | 9.3735 ± 0.0004 Å |
| b | 13.3351 ± 0.0006 Å |
| c | 16.0351 ± 0.0007 Å |
| α | 69.528 ± 0.002° |
| β | 77.209 ± 0.002° |
| γ | 87.864 ± 0.002° |
| Cell volume | 1829.38 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0218 |
| Residual factor for significantly intense reflections | 0.0185 |
| Weighted residual factors for significantly intense reflections | 0.0413 |
| Weighted residual factors for all reflections included in the refinement | 0.0422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.162 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4076401.cif |
| 178653 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/64. |
4076401.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4076401.cif |
| 51946 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4076399, 4076400, 4076401, 4076402, 4076403, 4076404, 4076405, 4076406 via cif-deposit CGI script. |
4076401.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.