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Information card for entry 8107531
Preview
| Coordinates | 8107531.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H14 N5 O6 Re |
|---|---|
| Calculated formula | C20 H14 N5 O6 Re |
| SMILES | C(#[O])[Re]1(C#[O])(C#[O])([n]2c3ccccc3ccc2c2cccc[n]12)[n]1ccc[nH]1.N(=O)(=O)[O-] |
| Title of publication | The crystal structure of fac-tricarbonyl(2-pyridin-2-yl-quinoline-κ2 N,N′)-(pyrazole-κN)rhenium(I)nitrate, C20H14N4O3ReNO3 |
| Authors of publication | Sithole, Sibusiso A.; Malan, Federick P.; Katerere, David R.; Manicum, Amanda-Lee E. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 4 |
| Pages of publication | 685 - 687 |
| a | 12.9572 ± 0.0002 Å |
| b | 9.1568 ± 0.0002 Å |
| c | 17.3658 ± 0.0003 Å |
| α | 90° |
| β | 97.267 ± 0.002° |
| γ | 90° |
| Cell volume | 2043.84 ± 0.07 Å3 |
| Cell temperature | 153.76 ± 0.1 K |
| Ambient diffraction temperature | 153.76 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0296 |
| Residual factor for significantly intense reflections | 0.0231 |
| Weighted residual factors for significantly intense reflections | 0.0498 |
| Weighted residual factors for all reflections included in the refinement | 0.0514 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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 |
|---|---|---|---|
| 286500 (current) | 2023-09-25 | cif/ Adding structures of 8107531 via cif-deposit CGI script. |
8107531.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.