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Information card for entry 7703947
Preview
| Coordinates | 7703947.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H28 Co F9 N4 O11 Re S3 |
|---|---|
| Calculated formula | C36 H28 Co F9 N4 O11 Re S3 |
| SMILES | [Re]123456789%10([c]%11([cH]5[cH]4[cH]3[cH]2[cH]1%11)C1(O)c2[n]3[Co]4([OH2])(OS(=O)(=O)C(F)(F)F)([n]5c(c3ccc2)cccc5)[n]2c1cccc2c1[n]4cccc1)[cH]1[cH]6[cH]7[cH]8[cH]9[cH]%101.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | [Re(η<sup>6</sup>-arene)<sub>2</sub>]<sup>+</sup> as a highly stable ferrocene-like scaffold for ligands and complexes. |
| Authors of publication | Hernández-Valdés, Daniel; Avignon, Frédéric; Müller, Peter; Meola, Giuseppe; Probst, Benjamin; Fox, Thomas; Spingler, Bernhard; Alberto, Roger |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2020 |
| Journal volume | 49 |
| Journal issue | 16 |
| Pages of publication | 5250 - 5256 |
| a | 24.24 ± 0.0001 Å |
| b | 8.2533 ± 0.0001 Å |
| c | 42.2847 ± 0.0002 Å |
| α | 90° |
| β | 92.709 ± 0.001° |
| γ | 90° |
| Cell volume | 8450.02 ± 0.12 Å3 |
| Cell temperature | 160 ± 0.1 K |
| Ambient diffraction temperature | 160 ± 0.1 K |
| Number of distinct elements | 8 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.0712 |
| Residual factor for significantly intense reflections | 0.0692 |
| Weighted residual factors for significantly intense reflections | 0.1587 |
| Weighted residual factors for all reflections included in the refinement | 0.1594 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.354 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7703947.cif |
| 251627 | 2020-05-05 | cif/ Updating files of 7703939, 7703940, 7703941, 7703942, 7703943, 7703944, 7703945, 7703946, 7703947 Original log message: Adding full bibliography for 7703939--7703947.cif. |
7703947.cif |
| 250033 | 2020-04-04 | cif/ Adding structures of 7703939, 7703940, 7703941, 7703942, 7703943, 7703944, 7703945, 7703946, 7703947 via cif-deposit CGI script. |
7703947.cif |
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Users of the data should acknowledge the original authors of the
structural data.