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Information card for entry 4029546
Preview
| Coordinates | 4029546.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H17 Br Cl2 |
|---|---|
| Calculated formula | C23 H17 Br Cl2 |
| SMILES | Brc1ccc(cc1)C(/C=C(c1ccccc1)/Cl)/C=C(\c1ccccc1)Cl |
| Title of publication | Boron trihalide mediated alkyne-aldehyde coupling reactions: a mechanistic investigation. |
| Authors of publication | Kabalka, George W.; Yao, Min-Liang; Borella, Scott; Wu, Zhongzhi; Ju, Yu-Hong; Quick, Travis |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 2668 - 2673 |
| a | 8.73 ± 0.002 Å |
| b | 13.248 ± 0.003 Å |
| c | 16.912 ± 0.004 Å |
| α | 90° |
| β | 95.957 ± 0.004° |
| γ | 90° |
| Cell volume | 1945.4 ± 0.8 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 | 0.0375 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.1008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029546.cif |
| 178474 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/95. |
4029546.cif |
| 115464 | 2014-06-03 | cif/ Adding structures of 4029546 via cif-deposit CGI script. |
4029546.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.