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Information card for entry 7039628
Preview
| Coordinates | 7039628.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H23 B N2 O2 |
|---|---|
| Calculated formula | C13 H23 B N2 O2 |
| SMILES | O1C2N(C(N3[C@@H](C(C)C)COC=23)=[BH3])[C@@H](C(C)C)C1 |
| 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 | 8.0304 ± 0.0005 Å |
| b | 9.0974 ± 0.0005 Å |
| c | 19.4205 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1418.78 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 149.76 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0498 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0817 |
| Weighted residual factors for all reflections included in the refinement | 0.0875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0359 |
| 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. |
7039628.cif |
| 278046 | 2022-09-21 | cod/ Updated space group information using the 'cif_filter' program. |
7039628.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. |
7039628.cif |
| 183892 | 2016-06-24 | cif/ Adding structures of 7039626, 7039627, 7039628, 7039629, 7039630, 7039631, 7039632, 7039633 via cif-deposit CGI script. |
7039628.cif |
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Users of the data should acknowledge the original authors of the
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