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Information card for entry 2108656
Preview
| Coordinates | 2108656.cif |
|---|---|
| Structure factors | 2108656.hkl |
| Original paper (by DOI) | HTML |
| Formula | C29 H20 Br3 Mn O4 P2 S |
|---|---|
| Calculated formula | C29 H20 Br3 Mn O4 P2 S |
| SMILES | [Mn]1(C#[O])(C#[O])(C#[O])(C#[O])[P](SC(Br)(Br)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Br-] |
| Title of publication | The X-ray constrained wavefunction of the [Mn(CO)~4~{(C~6~H~5~)~2~P-S-C(Br~2~)-P(C~6~H~5~)~2~}]Br complex: a theoretical and experimental study of dihalogen bonds and other noncovalent interactions |
| Authors of publication | Van der Maelen, Juan F.; Ceroni, Mario; Ruiz, Javier |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| a | 15.366 ± 0.002 Å |
| b | 16.035 ± 0.002 Å |
| c | 14.327 ± 0.001 Å |
| α | 90° |
| β | 91.21 ± 0.01° |
| γ | 90° |
| Cell volume | 3529.3 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.084 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255736 (current) | 2020-08-29 | cif/ hkl/ Adding structures of 2108656 via cif-deposit CGI script. |
2108656.cif 2108656.hkl |
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Users of the data should acknowledge the original authors of the
structural data.