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Information card for entry 4086544
Preview
| Coordinates | 4086544.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H21 O3 Re |
|---|---|
| Calculated formula | C13 H21 O3 Re |
| SMILES | O=[Re]1234(=O)(=O)[c]5([cH]1[c]2([cH]3[cH]45)C(C)(C)C)C(C)(C)C |
| Title of publication | Synthesis of Cyclopentadienyl-Based Trioxo-rhenium Complexes and Their Use as Deoxydehydration Catalysts |
| Authors of publication | Raju, Suresh; van Slagmaat, Christian A. M. R.; Li, Jing; Lutz, Martin; Jastrzebski, Johann T. B. H.; Moret, Marc-Etienne; Klein Gebbink, Robertus J. M. |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 13 |
| Pages of publication | 2178 |
| a | 6.3051 ± 0.0003 Å |
| b | 19.326 ± 0.0014 Å |
| c | 6.3244 ± 0.0005 Å |
| α | 90° |
| β | 118.867 ± 0.003° |
| γ | 90° |
| Cell volume | 674.89 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0261 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for significantly intense reflections | 0.0648 |
| Weighted residual factors for all reflections included in the refinement | 0.0649 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.179 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4086544.cif |
| 184940 | 2016-08-05 | cif/ Updating files of 4086544, 4086545, 4086546, 4086547 Original log message: Adding full bibliography for 4086544--4086547.cif. |
4086544.cif |
| 183617 | 2016-06-17 | cif/ Adding structures of 4086544, 4086545, 4086546, 4086547 via cif-deposit CGI script. |
4086544.cif |
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Users of the data should acknowledge the original authors of the
structural data.