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Information card for entry 4081530
Preview
| Coordinates | 4081530.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C78 H64 B2 Cl6 Cu2 F8 Fe2 N6 P4 |
|---|---|
| Calculated formula | C78 H60 B2 Cl6 Cu2 F8 Fe2 N6 P4 |
| SMILES | [B](F)(F)(F)[F-].[Cu]12([N]3c4ncc(c[n]4[Cu]4([N]=3c3ncc(c[n]23)Cl)[P](c2ccccc2)(c2ccccc2)[c]23[Fe]56789%10%11([c]%12([P]4(c4ccccc4)c4ccccc4)[cH]5[cH]6[cH]7[cH]8%12)[cH]2[cH]9[cH]%10[cH]3%11)Cl)[P](c2ccccc2)([c]23[Fe]456789%10([c]%11([P]1(c1ccccc1)c1ccccc1)[cH]4[cH]5[cH]6[cH]7%11)[cH]2[cH]8[cH]9[cH]3%10)c1ccccc1.C(Cl)Cl.[B](F)(F)(F)[F-].C(Cl)Cl |
| Title of publication | A Ligand-Bridged Heterotetranuclear (Fe2Cu2) Redox System with Fc/Fc+and Radical Ion Intermediates |
| Authors of publication | Jana, Rajkumar; Lissner, Falk; Schwederski, Brigitte; Fiedler, Jan; Kaim, Wolfgang |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 20 |
| Pages of publication | 5879 |
| a | 12.0203 ± 0.0005 Å |
| b | 13.1333 ± 0.0006 Å |
| c | 14.5297 ± 0.0006 Å |
| α | 64.907 ± 0.003° |
| β | 75.654 ± 0.003° |
| γ | 64.757 ± 0.002° |
| Cell volume | 1872.62 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.148 |
| Residual factor for significantly intense reflections | 0.0778 |
| Weighted residual factors for significantly intense reflections | 0.1301 |
| Weighted residual factors for all reflections included in the refinement | 0.1584 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.141 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178704 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/15. |
4081530.cif |
| 89752 | 2013-11-10 | cif/ Adding structures of 4081530, 4081531 via cif-deposit CGI script. |
4081530.cif |
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Users of the data should acknowledge the original authors of the
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