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Information card for entry 1572801
Preview
| Coordinates | 1572801.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H72 B31 O P |
|---|---|
| Calculated formula | C33 H72 B31 O P |
| SMILES | [P+](C1CCCCC1)(C1CCCCC1)(C#CO[B]1([C]2345[BH]678[BH]9%102[BH]2%11%12[BH]%13%14%15[BH]692[BH]28%14[C]637([BH]374[BH]%11%13([BH]5%10%123)[BH]%15267)[C]2345[C]6781[BH]193[BH]3%102[BH]2%11%12[BH]%13%14%15[BH]%16%172[BH]7%15([BH]69%14[BH]13%11%13)[BH]48%16[BH]5%10%12%17)[C]1234[BH]567[CH]891[BH]1%10%11[BH]%1258[BH]581[BH]1%13%14[BH]%15%105[BH]3%14([BH]27%13[BH]6%1281)[BH]49%11%15)C1CCCCC1.c1(ccccc1)C |
| 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 | 10.9967 ± 0.0001 Å |
| b | 15.5241 ± 0.0002 Å |
| c | 15.9285 ± 0.0003 Å |
| α | 69.719 ± 0.001° |
| β | 81.164 ± 0.001° |
| γ | 78.446 ± 0.001° |
| Cell volume | 2488.44 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 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 | 0.0722 |
| Residual factor for significantly intense reflections | 0.0703 |
| Weighted residual factors for significantly intense reflections | 0.1808 |
| Weighted residual factors for all reflections included in the refinement | 0.1814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0242 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1572801.cif |
| 295064 | 2024-10-05 | cif/ Adding structures of 1572799, 1572800, 1572801, 1572802 via cif-deposit CGI script. |
1572801.cif |
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Users of the data should acknowledge the original authors of the
structural data.