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Information card for entry 7039626
Preview
| Coordinates | 7039626.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H39 B N2 |
|---|---|
| Calculated formula | C21 H39 B N2 |
| SMILES | N1([C@@]2(C(C)(C)[C@H](N(C1=[BH]1C3CCCC1CCC3)CC)CC2)C)CC |
| Title of publication | Chiral carbene-borane adducts: precursors for borenium catalysts for asymmetric FLP hydrogenations. |
| Authors of publication | Lam, Jolie; Günther, Benjamin A R; Farrell, Jeffrey M.; Eisenberger, Patrick; Bestvater, Brian P.; Newman, Paul D.; Melen, Rebecca L.; Crudden, Cathleen M.; Stephan, Douglas W. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 39 |
| Pages of publication | 15303 |
| a | 9.86 ± 0.004 Å |
| b | 9.94 ± 0.004 Å |
| c | 10.962 ± 0.004 Å |
| α | 90° |
| β | 111.93 ± 0.02° |
| γ | 90° |
| Cell volume | 996.6 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 149.9 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1347 |
| Residual factor for significantly intense reflections | 0.0679 |
| Weighted residual factors for significantly intense reflections | 0.1399 |
| Weighted residual factors for all reflections included in the refinement | 0.1688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9969 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7039626.cif |
| 278046 | 2022-09-21 | cod/ Updated space group information using the 'cif_filter' program. |
7039626.cif |
| 187083 | 2016-10-08 | cif/ Updating files of 7039626, 7039627, 7039628, 7039629, 7039630, 7039631, 7039632, 7039633 Original log message: Adding full bibliography for 7039626--7039633.cif. |
7039626.cif |
| 183892 | 2016-06-24 | cif/ Adding structures of 7039626, 7039627, 7039628, 7039629, 7039630, 7039631, 7039632, 7039633 via cif-deposit CGI script. |
7039626.cif |
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Users of the data should acknowledge the original authors of the
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