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Information card for entry 1549333
Preview
| Coordinates | 1549333.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H57 B N2 O |
|---|---|
| Calculated formula | C48 H57 B N2 O |
| SMILES | O(C(=C)C)B(Nc1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1)N1C(C)(C)CCCC1(C)C |
| Title of publication | Single and double activation of acetone by isolobal B[triple bond, length as m-dash]N and B[triple bond, length as m-dash]B triple bonds. |
| Authors of publication | Böhnke, Julian; Brückner, Tobias; Hermann, Alexander; González-Belman, Oscar F; Arrowsmith, Merle; Jiménez-Halla, J Oscar C; Braunschweig, Holger |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 24 |
| Pages of publication | 5354 - 5359 |
| a | 12.799 ± 0.002 Å |
| b | 13.808 ± 0.002 Å |
| c | 13.844 ± 0.002 Å |
| α | 64.938 ± 0.004° |
| β | 70.414 ± 0.004° |
| γ | 66.334 ± 0.004° |
| Cell volume | 1989.3 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0884 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1229 |
| Weighted residual factors for all reflections included in the refinement | 0.1391 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549333.cif |
| 228630 | 2019-11-17 | cif/ Updating files of 1549333, 1549334, 1549335, 1549336, 1549337 Original log message: Adding full bibliography for 1549333--1549337.cif. |
1549333.cif |
| 207515 | 2018-04-30 | cif/ Adding structures of 1549333, 1549334, 1549335, 1549336, 1549337 via cif-deposit CGI script. |
1549333.cif |
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Users of the data should acknowledge the original authors of the
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