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Information card for entry 1561587
Preview
| Coordinates | 1561587.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 |
|---|---|
| Calculated formula | C21 H20 |
| SMILES | c12c3c(ccc1ccc(c2c1c(ccc(c31)CC)C)C)C |
| Title of publication | "Broken-hearted" carbon bowl <i>via</i> electron shuttle reaction: energetics and electron coupling. |
| Authors of publication | Leith, Gabrielle A.; Rice, Allison M.; Yarbrough, Brandon J.; Kittikhunnatham, Preecha; Mathur, Abhijai; Morris, Nicholas A.; Francis, Megan J.; Berseneva, Anna A.; Dhull, Poonam; Adams, Richard D.; Bobo, M. Victoria; Vannucci, Aaron A.; Smith, Mark D.; Garashchuk, Sophya; Shustova, Natalia B. |
| Journal of publication | Chemical science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 19 |
| Pages of publication | 6600 - 6606 |
| a | 9.8601 ± 0.0004 Å |
| b | 9.0281 ± 0.0004 Å |
| c | 16.8983 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1504.25 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0619 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1561587.cif |
| 265911 | 2021-06-05 | cif/ Updating files of 1561583, 1561584, 1561585, 1561586, 1561587 Original log message: Adding full bibliography for 1561583--1561587.cif. |
1561587.cif |
| 263991 | 2021-04-09 | cif/ Adding structures of 1561583, 1561584, 1561585, 1561586, 1561587 via cif-deposit CGI script. |
1561587.cif |
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Users of the data should acknowledge the original authors of the
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