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Information card for entry 7714947
Preview
| Coordinates | 7714947.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H14 Br Cl3 Mn N3 O3 |
|---|---|
| Calculated formula | C19 H14 Br Cl3 Mn N3 O3 |
| SMILES | [Br-].C([Mn]12(C#[O])(C#[O])[n]3ccccc3C[NH]1c1cccc3c1[n]2ccc3)#[O].C(Cl)(Cl)Cl |
| Title of publication | NNN manganese complex-catalyzed α-alkylation of methyl ketones using alcohols: an experimental and computational study. |
| Authors of publication | Jalwal, Sachin; Regina, Anitta; Atreya, Vaishnavi; Paranjothy, Manikandan; Chakraborty, Subrata |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2024 |
| Journal volume | 53 |
| Journal issue | 7 |
| Pages of publication | 3236 - 3243 |
| a | 10.0855 ± 0.0009 Å |
| b | 14.798 ± 0.0011 Å |
| c | 16.4672 ± 0.0013 Å |
| α | 101.388 ± 0.002° |
| β | 106.123 ± 0.002° |
| γ | 103.595 ± 0.002° |
| Cell volume | 2202.1 ± 0.3 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0666 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0878 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290190 (current) | 2024-03-04 | cif/ Updating files of 7714947 Original log message: Adding full bibliography for 7714947.cif. |
7714947.cif |
| 288987 | 2024-01-10 | cif/ Adding structures of 7714947 via cif-deposit CGI script. |
7714947.cif |
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Users of the data should acknowledge the original authors of the
structural data.