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Information card for entry 8106733
Preview
| Coordinates | 8106733.cif | 
|---|---|
| Original paper (by DOI) | HTML | 
| Formula | C27 H24 O5 P Re | 
|---|---|
| Calculated formula | C27 H24 O5 P Re | 
| SMILES | [Re]1([P](Cc2ccccc2)(c2ccccc2)c2ccccc2)(OC(=CC(=[O]1)C)C)(C#[O])(C#[O])C#[O] | 
| Title of publication | Crystal structure of fac-(acetylacetonato-κ2 O,O′)tricarbonyl(benzyldiphenylphosphine-κP)rhenium(I), C27H24O5PRe | 
| Authors of publication | Manicum, Amanda-Lee; Alexander, Orbett; Schutte-Smith, Marietjie; Visser, Hendrik G.; Roodt, Andreas | 
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures | 
| Year of publication | 2017 | 
| Journal volume | 232 | 
| Journal issue | 6 | 
| Pages of publication | 957 - 959 | 
| a | 9.0305 ± 0.0017 Å | 
| b | 12.084 ± 0.002 Å | 
| c | 12.403 ± 0.002 Å | 
| α | 89.688 ± 0.006° | 
| β | 70.083 ± 0.006° | 
| γ | 76.315 ± 0.006° | 
| Cell volume | 1232.2 ± 0.4 Å3 | 
| Cell temperature | 100 ± 2 K | 
| Ambient diffraction temperature | 100 ± 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 | 0.0197 | 
| Residual factor for significantly intense reflections | 0.018 | 
| Weighted residual factors for significantly intense reflections | 0.0421 | 
| Weighted residual factors for all reflections included in the refinement | 0.0432 | 
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 | 
| Diffraction radiation wavelength | 0.71073 Å | 
| Diffraction radiation type | MoKα | 
| Has coordinates | Yes | 
| Has disorder | No | 
| Has Fobs | No | 
| Revision | Date | Message | Files | 
|---|---|---|---|
| 280836 (current) | 2023-02-09 | cif/ Adding structures of 8106733 via cif-deposit CGI script. | 8106733.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.