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Information card for entry 4127687
Preview
| Coordinates | 4127687.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H45 |
|---|---|
| Calculated formula | C48 H45 |
| Title of publication | [6]Cyclo-<i>para</i>-phenylmethine: An Analog of Benzene Showing Global Aromaticity and Open-Shell Diradical Character. |
| Authors of publication | Li, Zhengtao; Gopalakrishna, Tullimilli Y.; Han, Yi; Gu, Yanwei; Yuan, Liu; Zeng, Wangdong; Casanova, David; Wu, Jishan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 41 |
| Pages of publication | 16266 - 16270 |
| a | 19.435 ± 0.002 Å |
| b | 26.395 ± 0.003 Å |
| c | 10.1346 ± 0.0011 Å |
| α | 90° |
| β | 90.369 ± 0.005° |
| γ | 90° |
| Cell volume | 5198.8 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.1036 |
| Residual factor for significantly intense reflections | 0.0941 |
| Weighted residual factors for significantly intense reflections | 0.269 |
| Weighted residual factors for all reflections included in the refinement | 0.2811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220884 (current) | 2019-11-02 | cif/ Adding structures of 4127687 via cif-deposit CGI script. |
4127687.cif |
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Users of the data should acknowledge the original authors of the
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