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Information card for entry 1547136
Preview
| Coordinates | 1547136.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H56 B2 Br2 Cl6 N4 |
|---|---|
| Calculated formula | C52 H56 B2 Br2 Cl6 N4 |
| SMILES | Br[B]1([N](c2c(C)cc(C)cc2C)=C2C(N1c1c(C)cc(C)cc1C)=[N](c1c(C)cc(C)cc1C)[B](Br)(N2c1c(cc(C)cc1C)C)c1ccccc1)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl |
| Title of publication | Crystalline Boron-linked Tetraaminoethylene Radical Cations |
| Authors of publication | Su, Yuanting; Li, Yongxin; Ganguly, Rakesh; Kinjo, Rei |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 9.216 ± 0.0012 Å |
| b | 10.4837 ± 0.0015 Å |
| c | 14.3635 ± 0.0019 Å |
| α | 81.176 ± 0.004° |
| β | 78.995 ± 0.004° |
| γ | 73.107 ± 0.004° |
| Cell volume | 1296.4 ± 0.3 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1048 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.1057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200809 (current) | 2017-09-13 | cif/ Adding structures of 1547136, 1547137, 1547138, 1547139, 1547140, 1547141, 1547142 via cif-deposit CGI script. |
1547136.cif |
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Users of the data should acknowledge the original authors of the
structural data.