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Information card for entry 7112393
Preview
| Coordinates | 7112393.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H28 Cl2 Mn N8 O8 |
|---|---|
| Calculated formula | C18 H28 Cl2 Mn N8 O8 |
| SMILES | C1C[N]2(C)Cc3[n](ccn3C)[Mn]3452([N]1(Cc1[n]3ccn1C)Cc1[n]4ccn1C)OCl(=[O]5)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | Electrochemical formation of Mn(III)-peroxo complexes supported by pentadentate amino pyridine and imidazole ligands. |
| Authors of publication | El Ghachtouli, Sanae; Ching, H. Y. Vincent; Lassalle-Kaiser, Benedikt; Guillot, Régis; Leto, Domenick F.; Chattopadhyay, Swarup; Jackson, Timothy A.; Dorlet, Pierre; Anxolabéhère-Mallart, Elodie |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2013 |
| Journal volume | 49 |
| Journal issue | 50 |
| Pages of publication | 5696 - 5698 |
| a | 8.513 ± 0.0004 Å |
| b | 21.2953 ± 0.0009 Å |
| c | 13.6687 ± 0.0006 Å |
| α | 90° |
| β | 97.307 ± 0.001° |
| γ | 90° |
| Cell volume | 2457.83 ± 0.19 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0428 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112393.cif |
| 180237 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/23. |
7112393.cif |
| 110059 | 2014-04-18 | cif/ Adding structures of 7112393, 7112394 via cif-deposit CGI script. |
7112393.cif |
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