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Information card for entry 1556648
Preview
| Coordinates | 1556648.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H30 B F10 P |
|---|---|
| Calculated formula | C44 H30 B F10 P |
| SMILES | [P+]([C@@H]1C[B](CC2=CCc3c(C[C@@H]12)cccc3)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+]([C@H]1C[B](CC2=CCc3c(C[C@H]12)cccc3)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Borane-induced ring closure reaction of oligomethylene-linked bis-allenes |
| Authors of publication | Tao, Xin; Škoch, Karel; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 6 |
| Pages of publication | 1542 - 1548 |
| a | 8.3209 ± 0.0003 Å |
| b | 11.319 ± 0.0005 Å |
| c | 19.7803 ± 0.0008 Å |
| α | 99.399 ± 0.001° |
| β | 98.04 ± 0.001° |
| γ | 104.051 ± 0.001° |
| Cell volume | 1751.34 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0677 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257325 (current) | 2020-10-06 | cif/ Updating files of 1556647, 1556648, 1556649, 1556650, 1556651, 1556652, 1556653, 1556654, 1556655 Original log message: Adding full bibliography for 1556647--1556655.cif. |
1556648.cif |
| 248889 | 2020-03-05 | cif/ Updating files of 1556647, 1556648, 1556649, 1556650, 1556651, 1556652, 1556653, 1556654, 1556655 Original log message: Adding full bibliography for 1556647--1556655.cif. |
1556648.cif |
| 245363 | 2019-12-19 | cif/ Adding structures of 1556647, 1556648, 1556649, 1556650, 1556651, 1556652, 1556653, 1556654, 1556655 via cif-deposit CGI script. |
1556648.cif |
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Users of the data should acknowledge the original authors of the
structural data.