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Information card for entry 1529062
Preview
| Coordinates | 1529062.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H18 B F9 |
|---|---|
| Calculated formula | C28 H18 B F9 |
| SMILES | FC(F)(F)c1c(c(cc(c1)C(F)(F)F)C(F)(F)F)B1C(c2ccccc2)=C2C(=C1c1ccccc1)CCC2 |
| Title of publication | Taming the beast: fluoromesityl groups induce a dramatic stability enhancement in boroles |
| Authors of publication | Zhang, Zuolun; Edkins, Robert M.; Haehnel, Martin; Wehner, Marius; Eichhorn, Antonius; Mailänder, Lisa; Meier, Michael; Brand, Johannes; Brede, Franziska; Müller-Buschbaum, Klaus; Braunschweig, Holger; Marder, Todd B. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 5922 |
| a | 9.7736 ± 0.0005 Å |
| b | 16.1049 ± 0.0008 Å |
| c | 16.4046 ± 0.0008 Å |
| α | 76.766 ± 0.002° |
| β | 74.775 ± 0.002° |
| γ | 75.51 ± 0.002° |
| Cell volume | 2375.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0485 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1038 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.903 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529062.cif |
| 217633 | 2019-08-21 | cif/1: Fixing Z values and formulae |
1529062.cif |
| 170936 | 2015-12-09 | cif/ Updating files of 1529061, 1529062, 1529063 Original log message: Adding full bibliography for 1529061--1529063.cif. |
1529062.cif |
| 152014 | 2015-07-14 | cif/ Adding structures of 1529061, 1529062, 1529063 via cif-deposit CGI script. |
1529062.cif |
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Users of the data should acknowledge the original authors of the
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