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Information card for entry 4134317
Preview
| Coordinates | 4134317.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H29 B10 N O |
|---|---|
| Calculated formula | C11 H29 B10 N O |
| SMILES | O(N1C(CCCC1(C)C)(C)C)[B]1234[BH]567[BH]891[BH]1%104[BH]4%112[CH]2%12%13[CH]%14%15%16[BH]68([BH]9%10%15[BH]1%11%12%14)[BH]7%13%16[BH]3542 |
| 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 | 13.1543 ± 0.0005 Å |
| b | 16.221 ± 0.0005 Å |
| c | 16.6984 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3563 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0522 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1303 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248662 (current) | 2020-03-04 | cif/ Adding structures of 4134317 via cif-deposit CGI script. |
4134317.cif |
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Users of the data should acknowledge the original authors of the
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