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Information card for entry 7036516
Preview
| Coordinates | 7036516.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H14 Cl Mn N4 O2 |
|---|---|
| Calculated formula | C18 H14 Cl Mn N4 O2 |
| SMILES | [Mn]12(Cl)(Oc3ccccc3c3[n]1[nH]cc3)Oc1ccccc1c1[n]2[nH]cc1 |
| Title of publication | Reusable manganese compounds containing pyrazole-based ligands for olefin epoxidation reactions. |
| Authors of publication | Manrique, Ester; Poater, Albert; Fontrodona, Xavier; Solà, Miquel; Rodríguez, Montserrat; Romero, Isabel |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 40 |
| Pages of publication | 17529 - 17543 |
| a | 12.183 ± 0.004 Å |
| b | 7.422 ± 0.003 Å |
| c | 18.732 ± 0.007 Å |
| α | 90° |
| β | 96.061 ± 0.006° |
| γ | 90° |
| Cell volume | 1684.3 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0877 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.0953 |
| Weighted residual factors for all reflections included in the refinement | 0.1093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7036516.cif |
| 161939 | 2015-10-09 | cif/ Updating files of 7036512, 7036513, 7036514, 7036515, 7036516, 7036517 Original log message: Adding full bibliography for 7036512--7036517.cif. |
7036516.cif |
| 156314 | 2015-09-15 | cif/ Adding structures of 7036512, 7036513, 7036514, 7036515, 7036516, 7036517 via cif-deposit CGI script. |
7036516.cif |
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Users of the data should acknowledge the original authors of the
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