Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4074730
Preview
| Coordinates | 4074730.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H22 O12 Os3 P2 |
|---|---|
| Calculated formula | C39 H22 O12 Os3 P2 |
| SMILES | [Os]12([Os]([Os]1(C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])C#[O])([P](C1=C([P]2(c2ccccc2)c2ccccc2)C(=O)CC1=O)(c1ccccc1)c1ccccc1)(C#[O])C#[O] |
| Title of publication | Diphosphine Isomerization and C−H and P−C Bond Cleavage Reactivity in the Triosmium Cluster Os3(CO)10(bpcd): Kinetic and Isotope Data for Reversible Ortho Metalation and X-ray Structures of the Bridging and Chelating Isomers of Os3(CO)10(bpcd) and the Benzyne-Substituted Cluster HOs3(CO)8(μ3-C6H4)[μ2,η1-PPhCC(PPh2)C(O)CH2C(O)]† |
| Authors of publication | Watson, William H.; Wu, Guanmin; Richmond, Michael G. |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 4 |
| Pages of publication | 930 |
| a | 11.0279 ± 0.0016 Å |
| b | 19.913 ± 0.003 Å |
| c | 18.382 ± 0.003 Å |
| α | 90° |
| β | 104.107 ± 0.002° |
| γ | 90° |
| Cell volume | 3914.9 ± 1 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0582 |
| Weighted residual factors for all reflections included in the refinement | 0.0619 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178636 (current) | 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 4/07/47. |
4074730.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074730.cif |
| 48721 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074730 via cif-deposit CGI script. |
4074730.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.