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Information card for entry 4120716
Preview
| Coordinates | 4120716.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | rebecca01 |
|---|---|
| Chemical name | rebecca01 |
| Formula | C30 H46 O4 |
| Calculated formula | C30 H46 O4 |
| SMILES | C1(=O)C(=CC(C2(C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)OC)(C=C1C(C)(C)C)OC)C(C)(C)C |
| Title of publication | A C-C Bonded Phenoxyl Radical Dimer with a Zero Bond Dissociation Free Energy |
| Authors of publication | Jessica M. Wittman; Rebecca Hayoun; Werner Kaminsky; Michael K. Coggins; James M. Mayer |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 12956 - 12959 |
| a | 10.2918 ± 0.0009 Å |
| b | 18.727 ± 0.002 Å |
| c | 14.6697 ± 0.0012 Å |
| α | 90° |
| β | 94.587 ± 0.004° |
| γ | 90° |
| Cell volume | 2818.3 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0575 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1359 |
| Weighted residual factors for all reflections included in the refinement | 0.1472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4120716.cif |
| 178984 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/07. |
4120716.cif |
| 106818 | 2014-03-17 | cif/ Adding structures of 4120716 via cif-deposit CGI script. |
4120716.cif |
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Users of the data should acknowledge the original authors of the
structural data.