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Information card for entry 4086947
Preview
| Coordinates | 4086947.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H26 B N |
|---|---|
| Calculated formula | C13 H26 B N |
| SMILES | [N]1(CCC[B]21C1CCCC2CCC1)(C)C |
| Title of publication | Dynamic Exchange in Intramolecular Lewis Pairs with Multiple Lewis-Acidic Functions |
| Authors of publication | Körte, Leif A.; Blomeyer, Sebastian; Peters, Jan-Hendrik; Mix, Andreas; Neumann, Beate; Stammler, Hans-Georg; Mitzel, Norbert W. |
| Journal of publication | Organometallics |
| Year of publication | 2017 |
| Journal volume | 36 |
| Journal issue | 3 |
| Pages of publication | 742 |
| a | 9.30266 ± 0.00015 Å |
| b | 12.21955 ± 0.00019 Å |
| c | 11.0832 ± 0.0002 Å |
| α | 90° |
| β | 102.641 ± 0.0018° |
| γ | 90° |
| Cell volume | 1229.34 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0355 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4086947.cif |
| 193625 | 2017-03-04 | cif/ Updating files of 4086947, 4086948, 4086949 Original log message: Adding full bibliography for 4086947--4086949.cif. |
4086947.cif |
| 190950 | 2017-01-26 | cif/ Adding structures of 4086947, 4086948, 4086949 via cif-deposit CGI script. |
4086947.cif |
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Users of the data should acknowledge the original authors of the
structural data.