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Information card for entry 1571440
Preview
| Coordinates | 1571440.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | BrBPhoCb2 |
|---|---|
| Formula | C16 H30 B21 Br |
| Calculated formula | C16 H30 B21 Br |
| SMILES | B(Br)([C]1234[BH]567[BH]89%10[BH]%1115[BH]152[BH]2%123[BH]3%13%14[BH]%1512[BH]8%115[BH]%10%13%15[BH]693[C]47%12%14c1ccccc1)[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%12%13[BH]%145([BH]568[BH]691[BH]%1023[BH]%12%1456)[C]47%11%13c1ccccc1 |
| Title of publication | Carborane-arene fused boracyclic analogues of polycyclic aromatic hydrocarbons accessed by intramolecular borylation. |
| Authors of publication | Li, Yijie; Tamizmani, Masilamani; Akram, Manjur O.; Martin, Caleb D. |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 20 |
| Pages of publication | 7568 - 7575 |
| a | 16.7926 ± 0.0007 Å |
| b | 11.1704 ± 0.0004 Å |
| c | 14.4378 ± 0.0006 Å |
| α | 90° |
| β | 101.45 ± 0.002° |
| γ | 90° |
| Cell volume | 2654.34 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.1013 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 292905 (current) | 2024-07-05 | cif/ Updating files of 1571438, 1571439, 1571440, 1571441, 1571442, 1571443 Original log message: Adding full bibliography for 1571438--1571443.cif. |
1571440.cif |
| 291233 | 2024-04-17 | cif/ Adding structures of 1571438, 1571439, 1571440, 1571441, 1571442, 1571443 via cif-deposit CGI script. |
1571440.cif |
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Users of the data should acknowledge the original authors of the
structural data.