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Information card for entry 4332680
Preview
| Coordinates | 4332680.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H70 Mn6 N4 O24 |
|---|---|
| Calculated formula | C40 H70 Mn6 N4 O24 |
| SMILES | C12(C[O]34[Mn]5678[O]=C(C)O[Mn]93(OC(=O)C)[O]=C(C)O[Mn]3%10%11%12[N](CC[O]%10[Mn]%10%13%144[O]=C(C)O[Mn](OC(=O)C)([O]8%10CC(C[O]69)(C[O]3%13)CC)([O]=C(O[Mn]346([N](CC[O]73)(CCO4)CCO6)[O]5C1)C)[O]%14C2)(CCO%11)CCO%12)CC.C(#N)C.C(#N)C |
| Title of publication | A Family of [Mn6] Complexes Featuring Tripodal Ligands |
| Authors of publication | Milios, Constantinos J.; Manoli, Maria; Rajaraman, Gopalan; Mishra, Abhudaya; Budd, Laura E.; White, Fraser; Parsons, Simon; Wernsdorfer, Wolfgang; Christou, George; Brechin, Euan K. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 17 |
| Pages of publication | 6782 - 6793 |
| a | 18.4 ± 0.0004 Å |
| b | 19.9266 ± 0.0005 Å |
| c | 15.8408 ± 0.0003 Å |
| α | 90° |
| β | 109.846 ± 0.001° |
| γ | 90° |
| Cell volume | 5463.1 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0575 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.177 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4332680.cif |
| 179429 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/26. |
4332680.cif |
| 98475 | 2014-01-30 | cif/ Adding structures of 4332680 via cif-deposit CGI script. |
4332680.cif |
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Users of the data should acknowledge the original authors of the
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