Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4067585
Preview
| Coordinates | 4067585.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C98 H100 B2 Cl8 N8 O2 Rh2 |
|---|---|
| Calculated formula | C98 H100 B2 Cl8 N8 O2 Rh2 |
| SMILES | [B-](c1ccc(cc1)C)(c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C.[N]123Cc4cccc[n]4[Rh]452(C(=O)[Rh]2675(C4=O)[n]4c(C[N]7(Cc5[n]2cccc5)Cc2[n]6cccc2)cccc4)([n]2c(C3)cccc2)[n]2c(C1)cccc2.C(Cl)Cl.C(Cl)Cl.[B-](c1ccc(cc1)C)(c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Carbonyl Complexes of Rhodium with N-Donor Ligands: Factors Determining the Formation of Terminal versus Bridging Carbonyls |
| Authors of publication | Dzik, Wojciech I.; Creusen, Charlotte; de Gelder, René; Peters, Theo P. J.; Smits, Jan M. M.; de Bruin, Bas |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 7 |
| Pages of publication | 1629 |
| a | 13.8374 ± 0.001 Å |
| b | 14.319 ± 0.002 Å |
| c | 14.5273 ± 0.0009 Å |
| α | 115.639 ± 0.007° |
| β | 111.926 ± 0.007° |
| γ | 94.289 ± 0.01° |
| Cell volume | 2309.2 ± 0.5 Å3 |
| Cell temperature | 208 ± 2 K |
| Ambient diffraction temperature | 208 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0714 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for all reflections | 0.1101 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections | 1.052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4067585.cif |
| 178566 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/75. |
4067585.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067585.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067585.cif |
| 34237 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067583, 4067584, 4067585, 4067586 via cif-deposit CGI script. |
4067585.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.