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Information card for entry 4132041
Preview
| Coordinates | 4132041.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C199.77 H195.32 N4 |
|---|---|
| Calculated formula | C199.774 H195.322 N4 |
| Title of publication | Reversible σ-Bond Formation in Bowl-Shaped π-Radical Cations: The Effects of Curved and Planar Structures. |
| Authors of publication | Yokoi, Hiroki; Hiroto, Satoru; Shinokubo, Hiroshi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 13 |
| Pages of publication | 4649 - 4655 |
| a | 21.4102 ± 0.0005 Å |
| b | 30.3917 ± 0.0005 Å |
| c | 25.3832 ± 0.0005 Å |
| α | 90° |
| β | 108.985 ± 0.003° |
| γ | 90° |
| Cell volume | 15618.2 ± 0.6 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0994 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1506 |
| Weighted residual factors for all reflections included in the refinement | 0.1795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 242083 (current) | 2019-11-25 | cif/ Adding structures of 4132041 via cif-deposit CGI script. |
4132041.cif |
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Users of the data should acknowledge the original authors of the
structural data.