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Information card for entry 1572800
Preview
| Coordinates | 1572800.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H46 B31 O P |
|---|---|
| Calculated formula | C26 H46 B31 O P |
| SMILES | [P+](c1ccccc1)(c1ccccc1)(/C=C1\O[B]2([C]3456[BH]789[BH]%10%113[BH]3%127[BH]7%138[BH]8%143[BH]3%11%12[C]%1114%10[BH]146[BH]597[BH]%1381[BH]%143%114)[C]1345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%1569[BH]69%14[BH]%14%16%13[BH]%13%10%12[BH]1%14([BH]47%11%13)[BH]36%16[C]58%159[C]1345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%15%169[BH]9%17%14[BH]4%13([BH]37%10%12)[BH]359[C]4216[BH]%15%173[BH]8%11%164)c1ccccc1 |
| Title of publication | Structure-constraint induced increase in Lewis acidity of tris(<i>ortho</i>-carboranyl)borane and selective complexation with Bestmann ylides. |
| Authors of publication | Xiang, Libo; Wang, Junyi; Matler, Alexander; Ye, Qing |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 43 |
| Pages of publication | 17944 - 17949 |
| a | 13.9904 ± 0.0002 Å |
| b | 17.1121 ± 0.0002 Å |
| c | 19.3321 ± 0.0002 Å |
| α | 90° |
| β | 109.802 ± 0.001° |
| γ | 90° |
| Cell volume | 4354.53 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0401 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Diffraction radiation X-ray symbol | K-L~2,3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296376 (current) | 2024-12-06 | cif/ Updating files of 1572799, 1572800, 1572801, 1572802 Original log message: Adding full bibliography for 1572799--1572802.cif. |
1572800.cif |
| 295064 | 2024-10-05 | cif/ Adding structures of 1572799, 1572800, 1572801, 1572802 via cif-deposit CGI script. |
1572800.cif |
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Users of the data should acknowledge the original authors of the
structural data.