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Information card for entry 7036512
Preview
| Coordinates | 7036512.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H14 Cl2 Mn N6 |
|---|---|
| Calculated formula | C16 H14 Cl2 Mn N6 |
| SMILES | c1cccc2c3cc[nH][n]3[Mn]3([n]12)(Cl)([n]1ccccc1c1cc[nH][n]31)Cl |
| 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 | 10.562 ± 0.002 Å |
| b | 14.818 ± 0.003 Å |
| c | 13.274 ± 0.003 Å |
| α | 90° |
| β | 91.5 ± 0.004° |
| γ | 90° |
| Cell volume | 2076.8 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0686 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| 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. |
7036512.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. |
7036512.cif |
| 156314 | 2015-09-15 | cif/ Adding structures of 7036512, 7036513, 7036514, 7036515, 7036516, 7036517 via cif-deposit CGI script. |
7036512.cif |
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Users of the data should acknowledge the original authors of the
structural data.