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Information card for entry 4132452
Preview
| Coordinates | 4132452.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | ain7165 |
|---|---|
| Formula | C29 H37 Cl4 Co4 Mn N4 O19 |
| Calculated formula | C29 H37 Cl4 Co4 Mn N4 O19 |
| SMILES | c1cccc[n]1[Co]1234567[O]8[Mn]9%10%11%12%13%145[O]51[Co]1%156%13([n]6ccccc6)([O]2[Co]78%14%15([n]2ccccc2)([O]91)([O]=C(C)O%12)OC(C)=[O]4)([O]=C(C)O3)OC(C)=[O][Co]15(OC(C)=[O]%10)([O]=C(C)O%11)ON(=[O]1)=O.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Influence of a "Dangling" Co(II) Ion Bound to a [MnCo<sub>3</sub>O<sub>4</sub>] Oxo Cubane. |
| Authors of publication | Nguyen, Andy I.; Darago, Lucy E.; Balcells, David; Tilley, T. Don |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 29 |
| Pages of publication | 9030 - 9033 |
| a | 9.9954 ± 0.0007 Å |
| b | 11.9031 ± 0.0008 Å |
| c | 18.5973 ± 0.0011 Å |
| α | 78.224 ± 0.003° |
| β | 85.522 ± 0.003° |
| γ | 77.125 ± 0.003° |
| Cell volume | 2110.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0962 |
| Residual factor for significantly intense reflections | 0.0877 |
| Weighted residual factors for significantly intense reflections | 0.2187 |
| Weighted residual factors for all reflections included in the refinement | 0.2222 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.278 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4132452.cif |
| 258458 | 2020-10-19 | cif/4 Fixing Z values and formulae |
4132452.cif |
| 242434 | 2019-11-26 | cif/ Adding structures of 4132452 via cif-deposit CGI script. |
4132452.cif |
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Users of the data should acknowledge the original authors of the
structural data.