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Information card for entry 1508582
Preview
| Coordinates | 1508582.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [(S)-(pmpp)Mn(CF3SO3)2 |
|---|---|
| Chemical name | (S)-N-methyl(pyridin-2-yl)-N-((1-(pyridin-2-ylmethyl)pyrrolidin-2-yl)methyl) methanamine manganese(II) bis(trifluoromethanesulfonate) |
| Formula | C20 H24 F6 Mn N4 O6 S2 |
| Calculated formula | C20 H24 F6 Mn N4 O6 S2 |
| Title of publication | Highly efficient, regioselective, and stereospecific oxidation of aliphatic C-H groups with H2O2, catalyzed by aminopyridine manganese complexes. |
| Authors of publication | Ottenbacher, Roman V.; Samsonenko, Denis G.; Talsi, Evgenii P.; Bryliakov, Konstantin P. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 17 |
| Pages of publication | 4310 - 4313 |
| a | 8.5922 ± 0.0003 Å |
| b | 27.9843 ± 0.0008 Å |
| c | 11.0408 ± 0.0003 Å |
| α | 90° |
| β | 90.662 ± 0.001° |
| γ | 90° |
| Cell volume | 2654.55 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0382 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508582.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508582.cif |
| 72080 | 2013-01-21 | cif/ Adding structures of 1508582 via cif-deposit CGI script. |
1508582.cif |
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Users of the data should acknowledge the original authors of the
structural data.