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Information card for entry 7154652
Preview
| Coordinates | 7154652.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H26 B F10 N |
|---|---|
| Calculated formula | C28 H26 B F10 N |
| SMILES | [N]12([C@]34[C@@H](C=C(C[C@H]3CCCC4)C)[B]2(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)CCCCC1.[N]12([C@@]34[C@H](C=C(C[C@@H]3CCCC4)C)[B]2(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)CCCCC1 |
| Title of publication | Enamine/butadienylborane cycloaddition in the frustrated Lewis pair regime. |
| Authors of publication | Chen, Guo-Qiang; Türkyilmaz, Fatma; Daniliuc, Constantin G.; Bannwarth, Christoph; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 13 |
| Journal issue | 42 |
| Pages of publication | 10477 - 10486 |
| a | 9.0475 ± 0.0002 Å |
| b | 10.2558 ± 0.0002 Å |
| c | 14.7499 ± 0.0005 Å |
| α | 84.788 ± 0.001° |
| β | 79.791 ± 0.001° |
| γ | 76.629 ± 0.002° |
| Cell volume | 1308.68 ± 0.06 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.1011 |
| Residual factor for significantly intense reflections | 0.0705 |
| Weighted residual factors for significantly intense reflections | 0.1356 |
| Weighted residual factors for all reflections included in the refinement | 0.156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7154652.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7154652.cif |
| 171353 | 2015-12-09 | cif/ Updating files of 7154649, 7154650, 7154651, 7154652, 7154653, 7154654, 7154655, 7154656 Original log message: Adding full bibliography for 7154649--7154656.cif. |
7154652.cif |
| 153537 | 2015-08-20 | cif/ Adding structures of 7154649, 7154650, 7154651, 7154652, 7154653, 7154654, 7154655, 7154656 via cif-deposit CGI script. |
7154652.cif |
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Users of the data should acknowledge the original authors of the
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