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Information card for entry 4112117
Preview
| Coordinates | 4112117.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H41 Co Fe4 |
|---|---|
| Calculated formula | C49 H41 Co Fe4 |
| SMILES | [Co]1234567([C]8(=[C]1([C]2(=[C]38[c]12[Fe]389%10%11%12%13([cH]1[cH]3[cH]8[cH]29)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[c]12[cH]3[Fe]89%10%11%12%131([cH]2[cH]8[cH]39)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[c]12[Fe]389%10%11%12%13([cH]1[cH]3[cH]8[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[c]12[Fe]389%10%11%12%13([cH]1[cH]3[cH]8[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]4[cH]5[cH]6[cH]71 |
| Title of publication | Properties of a Mixed-Valence (FeII)2(FeIII)2 Square Cell for Utilization in the Quantum Cellular Automata Paradigm for Molecular Electronics |
| Authors of publication | Jieying Jiao; Gary J. Long; Leila Rebbouh; Fernande Grandjean; Alicia M. Beatty; Thomas P. Fehlner |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 17819 - 17831 |
| a | 11.7557 ± 0.0005 Å |
| b | 10.2852 ± 0.0004 Å |
| c | 15.3256 ± 0.0006 Å |
| α | 90° |
| β | 91.12 ± 0.001° |
| γ | 90° |
| Cell volume | 1852.66 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0189 |
| Residual factor for significantly intense reflections | 0.0184 |
| Weighted residual factors for significantly intense reflections | 0.0434 |
| Weighted residual factors for all reflections included in the refinement | 0.0435 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178892 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/21. |
4112117.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112117.cif |
| 63738 | 2012-08-06 | cif/ Adding structures of 4112117 via cif-deposit CGI script. |
4112117.cif |
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Users of the data should acknowledge the original authors of the
structural data.