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Information card for entry 4134316
Preview
| Coordinates | 4134316.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H23 B11 O2 |
|---|---|
| Calculated formula | C8 H23 B11 O2 |
| SMILES | O1C(C(OB1[BH]1234[BH]567[CH]89%10[BH]%1115[BH]159[CH]9%12%13[BH]%1481[BH]16%10[BH]6%12%14[BH]29([BH]3%115%13)[BH]4716)(C)C)(C)C |
| 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 | 13.2848 ± 0.0013 Å |
| b | 17.384 ± 0.002 Å |
| c | 14.224 ± 0.003 Å |
| α | 90° |
| β | 91.954 ± 0.005° |
| γ | 90° |
| Cell volume | 3283 ± 0.9 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.0832 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1152 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| 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 |
|---|---|---|---|
| 248661 (current) | 2020-03-04 | cif/ Adding structures of 4134316 via cif-deposit CGI script. |
4134316.cif |
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Users of the data should acknowledge the original authors of the
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