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Information card for entry 4130850
Preview
| Coordinates | 4130850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H19 B N2 O2 |
|---|---|
| Calculated formula | C20 H19 B N2 O2 |
| SMILES | [BH]1(N(c2ccccc2)Cc2cccc(C)[n]12)OC(=O)c1ccccc1 |
| Title of publication | Reversible Aromaticity Transfer in a Bora-Cycle: Boron-Ligand Cooperation. |
| Authors of publication | Gellrich, Urs; Diskin-Posner, Yael; Shimon, Linda J. W.; Milstein, David |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 40 |
| Pages of publication | 13307 - 13313 |
| a | 11.76794 ± 0.00009 Å |
| b | 11.3623 ± 0.00009 Å |
| c | 13.01027 ± 0.00009 Å |
| α | 90° |
| β | 104.026 ± 0.0008° |
| γ | 90° |
| Cell volume | 1687.75 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130850.cif |
| 241208 | 2019-11-25 | cif/ Adding structures of 4130849, 4130850 via cif-deposit CGI script. |
4130850.cif |
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Users of the data should acknowledge the original authors of the
structural data.