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Information card for entry 1558780
Preview
| Coordinates | 1558780.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H16 Br2 |
|---|---|
| Calculated formula | C16 H16 Br2 |
| SMILES | C([C@H](c1ccccc1)Br)C[C@@H](c1ccccc1)Br |
| Title of publication | Boron Tribromide as Reagent for Anti-Markovnikov Addition of HBr to Cyclopropanes |
| Authors of publication | Gieuw, Matthew H.; Chen, Shuming; Ke, Zhihai; Houk, Kendall N.; Yeung, Ying-Yeung |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 8.2066 ± 0.0005 Å |
| b | 16.0484 ± 0.001 Å |
| c | 5.6011 ± 0.0003 Å |
| α | 90° |
| β | 100.525 ± 0.002° |
| γ | 90° |
| Cell volume | 725.27 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0258 |
| Residual factor for significantly intense reflections | 0.0231 |
| Weighted residual factors for significantly intense reflections | 0.0637 |
| Weighted residual factors for all reflections included in the refinement | 0.0649 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254817 (current) | 2020-08-05 | cif/ Adding structures of 1558780 via cif-deposit CGI script. |
1558780.cif |
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