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Information card for entry 4125806
Preview
| Coordinates | 4125806.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H36 Fe O3 P2 |
|---|---|
| Calculated formula | C22 H36 Fe O3 P2 |
| Title of publication | The Ferraquinone-Ferrahydroquinone Couple: Combining Quinonic and Metal-Based Reactivity. |
| Authors of publication | Dauth, Alexander; Gellrich, Urs; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 7 |
| Pages of publication | 2799 - 2807 |
| a | 11.142 ± 0.002 Å |
| b | 36.046 ± 0.007 Å |
| c | 36.238 ± 0.007 Å |
| α | 90° |
| β | 90.06 ± 0.03° |
| γ | 90° |
| Cell volume | 14554 ± 5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0991 |
| Residual factor for significantly intense reflections | 0.0933 |
| Weighted residual factors for significantly intense reflections | 0.2589 |
| Weighted residual factors for all reflections included in the refinement | 0.2746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 0.8 Å |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4125806.cif |
| 193164 | 2017-03-04 | cif/ Adding structures of 4125806, 4125807, 4125808, 4125809 via cif-deposit CGI script. |
4125806.cif |
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Users of the data should acknowledge the original authors of the
structural data.