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Information card for entry 1561094
Preview
| Coordinates | 1561094.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H34 B N |
|---|---|
| Calculated formula | C32 H34 B N |
| SMILES | B1(c2c(C=C(N1C)c1ccc(cc1)C(C)(C)C)cc1ccccc1c2)c1c(cc(cc1C)C)C |
| Title of publication | One tool to bring them all: Au-catalyzed synthesis of B,O- and B,N-doped PAHs from boronic and borinic acids |
| Authors of publication | Ouadoudi, Omar; Kaehler, Tanja; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 16 |
| Pages of publication | 5898 - 5909 |
| a | 14.4318 ± 0.0018 Å |
| b | 9.4346 ± 0.0018 Å |
| c | 19.482 ± 0.002 Å |
| α | 90° |
| β | 91.219 ± 0.009° |
| γ | 90° |
| Cell volume | 2652 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.2386 |
| Residual factor for significantly intense reflections | 0.1032 |
| Weighted residual factors for significantly intense reflections | 0.1848 |
| Weighted residual factors for all reflections included in the refinement | 0.2519 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
1561094.cif |
| 264892 | 2021-05-05 | cif/ Updating files of 1561085, 1561086, 1561087, 1561088, 1561089, 1561090, 1561091, 1561092, 1561093, 1561094, 1561095, 1561096, 1561097 Original log message: Adding full bibliography for 1561085--1561097.cif. |
1561094.cif |
| 263094 | 2021-03-18 | cif/ Adding structures of 1561085, 1561086, 1561087, 1561088, 1561089, 1561090, 1561091, 1561092, 1561093, 1561094, 1561095, 1561096, 1561097 via cif-deposit CGI script. |
1561094.cif |
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Users of the data should acknowledge the original authors of the
structural data.