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Information card for entry 4126581
Preview
| Coordinates | 4126581.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H22 O4 |
|---|---|
| Calculated formula | C19 H22 O4 |
| Title of publication | Stereodynamic Quinone-Hydroquinone Molecules That Enantiomerize at sp(3)-Carbon via Redox-Interconversion. |
| Authors of publication | Kim, Byoungmoo; Storch, Golo; Banerjee, Gourab; Mercado, Brandon Q.; Castillo-Lora, Janelle; Brudvig, Gary W.; Mayer, James M.; Miller, Scott J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 7.0367 ± 0.0005 Å |
| b | 17.1664 ± 0.0012 Å |
| c | 7.0476 ± 0.0005 Å |
| α | 90° |
| β | 97.445 ± 0.003° |
| γ | 90° |
| Cell volume | 844.14 ± 0.1 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.1046 |
| Residual factor for significantly intense reflections | 0.0683 |
| Weighted residual factors for significantly intense reflections | 0.1319 |
| Weighted residual factors for all reflections included in the refinement | 0.1484 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4126581.cif |
| 201943 | 2017-10-13 | cif/ Adding structures of 4126581 via cif-deposit CGI script. |
4126581.cif |
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Users of the data should acknowledge the original authors of the
structural data.