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Information card for entry 1573014
Preview
| Coordinates | 1573014.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H30 B2 |
|---|---|
| Calculated formula | C50 H30 B2 |
| SMILES | B12C=C(c3ccccc3C1=Cc1c3c4c(C=C5B(c4cc1)C=C(c1c4ccccc4ccc1)c1ccccc51)ccc23)c1c2ccccc2ccc1 |
| Title of publication | Metal-free alkyne annulation enabling π-extension of boron-doped polycyclic aromatic hydrocarbons. |
| Authors of publication | Anitha, Mandala; Chin, To-Jen; Liu, Guan-Cheng; Hsieh, Chi-Tien; Wang, Kuan-Hua; Li, Shu-Li; Cheng, Mu-Jeng; Farrell, Jeffrey M. |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 39 |
| Pages of publication | 16210 - 16215 |
| a | 43.961 ± 0.002 Å |
| b | 9.5533 ± 0.0004 Å |
| c | 7.9022 ± 0.0004 Å |
| α | 90° |
| β | 95.191 ± 0.003° |
| γ | 90° |
| Cell volume | 3305.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0669 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1375 |
| Weighted residual factors for all reflections included in the refinement | 0.1491 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295754 (current) | 2024-11-04 | cif/ Adding structures of 1573011, 1573012, 1573013, 1573014, 1573015, 1573016 via cif-deposit CGI script. |
1573014.cif |
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Users of the data should acknowledge the original authors of the
structural data.