Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7703939
Preview
| Coordinates | 7703939.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H11 Cl F6 P Re |
|---|---|
| Calculated formula | C12 H11 Cl F6 P Re |
| SMILES | [Re]123456789%10([c]%11([cH]1[cH]2[cH]3[cH]4[cH]5%11)Cl)[cH]1[cH]%10[cH]9[cH]8[cH]7[cH]61.[P](F)(F)(F)(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 | 6.9333 ± 0.00015 Å |
| b | 9.2527 ± 0.0002 Å |
| c | 10.8291 ± 0.0002 Å |
| α | 93.0017 ± 0.0018° |
| β | 96.8379 ± 0.0018° |
| γ | 96.4142 ± 0.0018° |
| Cell volume | 683.93 ± 0.02 Å3 |
| Cell temperature | 183 ± 1 K |
| Ambient diffraction temperature | 183 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0265 |
| Residual factor for significantly intense reflections | 0.0218 |
| Weighted residual factors for significantly intense reflections | 0.0458 |
| Weighted residual factors for all reflections included in the refinement | 0.0478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7703939.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. |
7703939.cif |
| 250033 | 2020-04-04 | cif/ Adding structures of 7703939, 7703940, 7703941, 7703942, 7703943, 7703944, 7703945, 7703946, 7703947 via cif-deposit CGI script. |
7703939.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.