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Information card for entry 4101976
Preview
| Coordinates | 4101976.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H29 Cl2 Mn N5 O8 |
|---|---|
| Calculated formula | C21 H29 Cl2 Mn N5 O8 |
| SMILES | [Mn]123([n]4c(cccc4C[N]41CCC[N]2(Cc1[n]3c(ccc1)C)CC4)C)(OCl(=O)(=O)=O)[N]#CC.Cl(=O)(=O)(=O)[O-] |
| Title of publication | A Series of Peroxomanganese(III) Complexes Supported by Tetradentate Aminopyridyl Ligands: Detailed Spectroscopic and Computational Studies |
| Authors of publication | Robert A. Geiger; Swarup Chattopadhyay; Victor W. Day; Timothy A. Jackson |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 2821 - 2831 |
| a | 18.169 ± 0.002 Å |
| b | 9.8793 ± 0.0013 Å |
| c | 14.5449 ± 0.0019 Å |
| α | 90° |
| β | 104.277 ± 0.002° |
| γ | 90° |
| Cell volume | 2530.1 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0617 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178765 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/19. |
4101976.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101976.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101976.cif |
| 24795 | 2011-09-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4101976 via cif-deposit CGI script. |
4101976.cif |
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Users of the data should acknowledge the original authors of the
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