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Information card for entry 4131873
Preview
| Coordinates | 4131873.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H36 B F10 N O |
|---|---|
| Calculated formula | C38 H36 B F10 N O |
| SMILES | [NH+]1(C(=C\[B](OC(=C)C#CCC)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)/C/C=C/c2ccccc2)C(CCCC1(C)C)(C)C |
| Title of publication | Formation of Reactive π-Conjugated Frustrated N/B Pairs by Borane-Induced Propargyl Amine Rearrangement. |
| Authors of publication | Wang, Tongdao; Daniliuc, Constantin G.; Mück-Lichtenfeld, Christian; Kehr, Gerald; Erker, Gerhard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 10 |
| Pages of publication | 3635 - 3643 |
| a | 13.959 ± 0.0003 Å |
| b | 14.6616 ± 0.0003 Å |
| c | 17.3506 ± 0.0004 Å |
| α | 90° |
| β | 102.255 ± 0.001° |
| γ | 90° |
| Cell volume | 3470.08 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0462 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 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. |
4131873.cif |
| 241969 | 2019-11-25 | cif/ Adding structures of 4131867, 4131868, 4131869, 4131870, 4131871, 4131872, 4131873, 4131874, 4131875 via cif-deposit CGI script. |
4131873.cif |
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Users of the data should acknowledge the original authors of the
structural data.