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Information card for entry 4134333
Preview
| Coordinates | 4134333.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H28 N6 |
|---|---|
| Calculated formula | C35 H20 N6 |
| Title of publication | Spin Delocalization, Polarization, and London Dispersion Forces Govern the Formation of Diradical Pimers. |
| Authors of publication | Peterson, Joshua P.; Ellern, Arkady; Winter, Arthur H. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| a | 7.628 ± 0.0003 Å |
| b | 10.0861 ± 0.0003 Å |
| c | 10.2848 ± 0.0003 Å |
| α | 74.527 ± 0.002° |
| β | 74.067 ± 0.002° |
| γ | 76.732 ± 0.002° |
| Cell volume | 722.8 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0514 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1793 |
| Weighted residual factors for all reflections included in the refinement | 0.1893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248856 (current) | 2020-03-05 | cif/ Adding structures of 4134333 via cif-deposit CGI script. |
4134333.cif |
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Users of the data should acknowledge the original authors of the
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