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Information card for entry 4134319
Preview
| Coordinates | 4134319.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H15 B10 N S |
|---|---|
| Calculated formula | C9 H15 B10 N S |
| SMILES | s1c(nc2ccccc12)[B]1234[BH]567[CH]89%10[BH]%1146[BH]463[CH]3%12%13[BH]%1424[BH]215[BH]178[BH]3%142[BH]%10%131[BH]9%116%12 |
| Title of publication | Oxidative Generation of Boron-Centered Radicals in Carboranes. |
| Authors of publication | Mills, Harrison A.; Martin, Joshua; Rheingold, Arnold L.; Spokoyny, Alexander M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| a | 16.4854 ± 0.0006 Å |
| b | 9.7782 ± 0.0004 Å |
| c | 19.2767 ± 0.0007 Å |
| α | 90° |
| β | 113.47 ± 0.002° |
| γ | 90° |
| Cell volume | 2850.28 ± 0.19 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0563 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.1256 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248664 (current) | 2020-03-04 | cif/ Adding structures of 4134319 via cif-deposit CGI script. |
4134319.cif |
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Users of the data should acknowledge the original authors of the
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