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Information card for entry 4510478
Preview
| Coordinates | 4510478.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2S,2'S)-1,1'-bis(isoquinolin-3-ylmethyl)-2,2'-bipyrrolidine manganese(II) bis(trifluoromethanesulfonate) |
|---|---|
| Formula | C30 H30 F6 Mn N4 O6 S2 |
| Calculated formula | C30 H30 F6 Mn N4 O6 S2 |
| SMILES | [Mn]123([n]4cc5ccccc5cc4C[N]41CCC[C@H]4[C@H]1[N]2(CCC1)Cc1[n]3cc2ccccc2c1)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F |
| Title of publication | Highly Enantioselective Bioinspired Epoxidation of Electron-Deficient Olefins with H2O2on Aminopyridine Mn Catalysts |
| Authors of publication | Ottenbacher, Roman V.; Samsonenko, Denis G.; Talsi, Evgenii P.; Bryliakov, Konstantin P. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 5 |
| Pages of publication | 1599 |
| a | 9.6677 ± 0.0002 Å |
| b | 15.7748 ± 0.0004 Å |
| c | 11.2312 ± 0.0003 Å |
| α | 90° |
| β | 105.41 ± 0.001° |
| γ | 90° |
| Cell volume | 1651.25 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0216 |
| Residual factor for significantly intense reflections | 0.0214 |
| Weighted residual factors for significantly intense reflections | 0.0561 |
| Weighted residual factors for all reflections included in the refinement | 0.0562 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510478.cif |
| 179651 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/04. |
4510478.cif |
| 112698 | 2014-05-04 | cif/ Updating files of 4510477, 4510478, 4510479, 4510480, 4510481 Original log message: Adding full bibliography for 4510477--4510481.cif. |
4510478.cif |
| 111419 | 2014-04-23 | cif/ Adding structures of 4510477, 4510478, 4510479, 4510480, 4510481 via cif-deposit CGI script. |
4510478.cif |
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