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Information card for entry 1559666
Preview
| Coordinates | 1559666.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H75 B11 N3 P |
|---|---|
| Calculated formula | C62 H75 B11 N3 P |
| SMILES | P([C]1234[C]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)B1C=C([C@]23[C@]1(c1ccccc1)C=C([C@@H](c1ccccc1)[C@@H]3C=C(C=C2)N(CC)CC)c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC)(c1ccccc1)c1ccccc1.P([C]1234[C]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)B1C=C([C@@]23[C@@]1(c1ccccc1)C=C([C@H](c1ccccc1)[C@H]3C=C(C=C2)N(CC)CC)c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC)(c1ccccc1)c1ccccc1 |
| Title of publication | Tri-insertion with dearomatization of terminal arylalkynes using a carborane based frustrated Lewis pair template. |
| Authors of publication | Zhang, Jian; Xie, Zuowei |
| Journal of publication | Chemical science |
| Year of publication | 2020 |
| Journal volume | 12 |
| Journal issue | 5 |
| Pages of publication | 1745 - 1749 |
| a | 14.553 ± 0.003 Å |
| b | 14.829 ± 0.003 Å |
| c | 15.99 ± 0.003 Å |
| α | 69.051 ± 0.004° |
| β | 79.173 ± 0.004° |
| γ | 70.065 ± 0.004° |
| Cell volume | 3021 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1799 |
| Residual factor for significantly intense reflections | 0.0874 |
| Weighted residual factors for significantly intense reflections | 0.1997 |
| Weighted residual factors for all reflections included in the refinement | 0.2546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267058 (current) | 2021-07-05 | cif/ Updating files of 1559665, 1559666, 1559667, 1559668, 1559669, 1559670, 1559671, 1559672 Original log message: Adding full bibliography for 1559665--1559672.cif. |
1559666.cif |
| 262526 | 2021-03-05 | cif/ Updating files of 1559665, 1559666, 1559667, 1559668, 1559669, 1559670, 1559671, 1559672 Original log message: Adding full bibliography for 1559665--1559672.cif. |
1559666.cif |
| 259383 | 2020-12-01 | cif/ Adding structures of 1559665, 1559666, 1559667, 1559668, 1559669, 1559670, 1559671, 1559672 via cif-deposit CGI script. |
1559666.cif |
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Users of the data should acknowledge the original authors of the
structural data.