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Information card for entry 4081749
Preview
| Coordinates | 4081749.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H24 B F10 N |
|---|---|
| Calculated formula | C27 H24 B F10 N |
| SMILES | [B]([C@@H]1[C@@H]([NH+]2CCCCC2)CCC1)(C#CC(=C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[B]([C@H]1[C@H]([NH+]2CCCCC2)CCC1)(C#CC(=C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | An Enamine/HB(C6F5)2Adduct as a Dormant State in Frustrated Lewis Pair Chemistry |
| Authors of publication | Xu, Bao-Hua; Bussmann, Kathrin; Fröhlich, Roland; Daniliuc, Constantin G.; Brandenburg, Jan Gerit; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 22 |
| Pages of publication | 6745 |
| a | 8.8914 ± 0.0004 Å |
| b | 21.7999 ± 0.0005 Å |
| c | 13.4296 ± 0.0005 Å |
| α | 90° |
| β | 97.589 ± 0.004° |
| γ | 90° |
| Cell volume | 2580.28 ± 0.16 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0524 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54178 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. |
4081749.cif |
| 178706 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/17. |
4081749.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4081749.cif |
| 91753 | 2013-12-13 | cif/ Adding structures of 4081749 via cif-deposit CGI script. |
4081749.cif |
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