Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1558958
Preview
| Coordinates | 1558958.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H20 B10 |
|---|---|
| Calculated formula | C11 H20 B10 |
| SMILES | [C]12345[C]678(CC(C1)c1ccccc1)[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 | 7.7202 ± 0.0004 Å |
| b | 21.9059 ± 0.0012 Å |
| c | 9.0867 ± 0.0006 Å |
| α | 90° |
| β | 98.1207 ± 0.0017° |
| γ | 90° |
| Cell volume | 1521.31 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0747 |
| Residual factor for significantly intense reflections | 0.0701 |
| Weighted residual factors for significantly intense reflections | 0.1889 |
| Weighted residual factors for all reflections included in the refinement | 0.1936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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. |
1558958.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.