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Information card for entry 1558959
Preview
| Coordinates | 1558959.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H24 B10 |
|---|---|
| Calculated formula | C13 H24 B10 |
| SMILES | [C]12345[C]678(CC(C1)CCc1ccccc1)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132 |
| Title of publication | Magnesium-Mediated sp3 C-H Activation in Cascade Cyclization of 1-Arylethynyl-2-Alkyl-o-Carboranes: Efficient Synthesis of Carborane-Fused Cyclopentanes |
| Authors of publication | Zhang, Jie; Tang, Cen; Xie, Zuowei |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 18.2149 ± 0.0007 Å |
| b | 8.1437 ± 0.0004 Å |
| c | 12.0108 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1781.64 ± 0.13 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0474 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255811 (current) | 2020-09-03 | cif/ Adding structures of 1558958, 1558959, 1558960 via cif-deposit CGI script. |
1558959.cif |
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Users of the data should acknowledge the original authors of the
structural data.