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Information card for entry 1556651
Preview
| Coordinates | 1556651.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H38 B Cl2 F10 P |
|---|---|
| Calculated formula | C46 H38 B Cl2 F10 P |
| SMILES | [P+]([C@@]12CC(=C)[C@H]3[C@]([C@H](C=C)CCC3)(C[B](C2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)C1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.[P+]([C@]12CC(=C)[C@@H]3[C@@]([C@@H](C=C)CCC3)(C[B](C2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)C1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl |
| 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 | 11.1982 ± 0.0012 Å |
| b | 11.5411 ± 0.0013 Å |
| c | 16.5533 ± 0.0016 Å |
| α | 96.789 ± 0.006° |
| β | 96.943 ± 0.007° |
| γ | 106.576 ± 0.007° |
| Cell volume | 2009 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.097 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1448 |
| Weighted residual factors for all reflections included in the refinement | 0.1685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1556651.cif |
| 257325 | 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. |
1556651.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. |
1556651.cif |
| 245363 | 2019-12-19 | cif/ Adding structures of 1556647, 1556648, 1556649, 1556650, 1556651, 1556652, 1556653, 1556654, 1556655 via cif-deposit CGI script. |
1556651.cif |
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Users of the data should acknowledge the original authors of the
structural data.