Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020605
Preview
| Coordinates | 2020605.cif |
|---|---|
| Structure factors | 2020605.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Bromidotricarbonyl(5-{[tris(pyrazol-1-yl)methoxy]methyl}-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')rhenium(I) |
|---|---|
| Formula | C25 H20 Br N8 O4 Re |
| Calculated formula | C25 H20 Br N8 O4 Re |
| SMILES | [Re]1(Br)(C#[O])(C#[O])(C#[O])[n]2ccccc2c2ccc(COCC(n3cccn3)(n3cccn3)n3cccn3)c[n]12 |
| Title of publication | Silver(I) and rhenium(I) metal complexes of a 2,2'-bipyridine-functionalized third-generation tris(pyrazolyl)methane ligand |
| Authors of publication | Semeniuc, Radu F.; Reger, Daniel L.; Smith, Mark D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 826 - 831 |
| a | 8.8322 ± 0.0005 Å |
| b | 11.4361 ± 0.0007 Å |
| c | 14.4346 ± 0.0009 Å |
| α | 67.708 ± 0.001° |
| β | 73.552 ± 0.001° |
| γ | 89.664 ± 0.001° |
| Cell volume | 1285.31 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0519 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188940 (current) | 2016-12-06 | cif/ Updating files of 2020604, 2020605 Original log message: Adding full bibliography for 2020604--2020605.cif. |
2020605.cif 2020605.hkl |
| 186992 | 2016-10-07 | cif/ hkl/ Adding structures of 2020604, 2020605 via cif-deposit CGI script. |
2020605.cif 2020605.hkl |
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.