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Information card for entry 1556867
Preview
| Coordinates | 1556867.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TMB + diphenylketene |
|---|---|
| Formula | C32 H35 B O |
| Calculated formula | C32 H35 B O |
| SMILES | B1(OC(=C(c2ccccc2)c2ccccc2)C(=C(C(=C1CC)CC)CC)CC)c1ccccc1 |
| Title of publication | Dimeric boroles: effective sources of monomeric boroles for heterocycle synthesis. |
| Authors of publication | Su, Xiaojun; Baker, J. J.; Martin, Caleb D. |
| Journal of publication | Chemical science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 126 - 131 |
| a | 10.6036 ± 0.0003 Å |
| b | 17.5824 ± 0.0005 Å |
| c | 17.446 ± 0.0005 Å |
| α | 90° |
| β | 125.621 ± 0.001° |
| γ | 90° |
| Cell volume | 2643.98 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.066 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1369 |
| Weighted residual factors for all reflections included in the refinement | 0.1426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1556867.cif |
| 248865 | 2020-03-05 | cif/ Updating files of 1552504, 1552505, 1552506, 1552507, 1552508, 1556866, 1556867, 1556868 Original log message: Adding full bibliography for 1552504--1556868.cif. |
1556867.cif |
| 246355 | 2020-01-01 | cif/ Adding structures of 1556866, 1556867, 1556868 via cif-deposit CGI script. |
1556867.cif |
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Users of the data should acknowledge the original authors of the
structural data.