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Information card for entry 4347802
Preview
| Coordinates | 4347802.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C76 H76 Dy F3 Mn3 N10 O20 S |
|---|---|
| Calculated formula | C76 H76 Dy F3 Mn3 N10 O20 S |
| SMILES | [Dy]12345([O]6[Mn]789([O]2[Mn]2%10%11([O]1[Mn]16([O]72)([O]=C(O5)C)OC(c2c(c5cc(c6c(cccc6)C(O%10)(c6[n]%11cccc6)c6ccccn6)cc(c5)c5c(cccc5)C(O9)(c5[n]8cccc5)c5ccccn5)cccc2)(c2[n]1cccc2)c1ccccn1)[O]=C(O4)C)[O]=C(O3)C)([O]=CN(C)C)[O]=CN(C)C.N(C=O)(C)C.FC(S(=O)(=O)[O-])(F)F.N(C=O)(C)C |
| Title of publication | Effect of the Mn Oxidation State on Single-Molecule-Magnet Properties: Mn(III) vs Mn(IV) in Biologically Inspired DyMn3O4 Cubanes. |
| Authors of publication | Lin, Po-Heng; Tsui, Emily Y.; Habib, Fatemah; Murugesu, Muralee; Agapie, Theodor |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2016 |
| Journal volume | 55 |
| Journal issue | 12 |
| Pages of publication | 6095 - 6099 |
| a | 12.9907 ± 0.0004 Å |
| b | 15.0019 ± 0.0005 Å |
| c | 19.8859 ± 0.0007 Å |
| α | 84.5399 ± 0.0015° |
| β | 82.2164 ± 0.0015° |
| γ | 87.5745 ± 0.0016° |
| Cell volume | 3820.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0718 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.534 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4347802.cif |
| 232509 | 2019-11-23 | cif/ Adding structures of 4347802 via cif-deposit CGI script. |
4347802.cif |
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