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Information card for entry 1556653
Preview
| Coordinates | 1556653.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H21 B F10 |
|---|---|
| Calculated formula | C27 H21 B F10 |
| SMILES | C=C[C@H]1[C@]2(CB(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)[C@@H](CCC1)C(=C)CC(=C)C2.C=C[C@@H]1[C@@]2(CB(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)[C@H](CCC1)C(=C)CC(=C)C2 |
| 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 | 6.4255 ± 0.0004 Å |
| b | 17.461 ± 0.001 Å |
| c | 21.2763 ± 0.0013 Å |
| α | 90° |
| β | 95.037 ± 0.004° |
| γ | 90° |
| Cell volume | 2377.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0943 |
| Weighted residual factors for all reflections included in the refinement | 0.1007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1556653.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. |
1556653.cif |
| 245363 | 2019-12-19 | cif/ Adding structures of 1556647, 1556648, 1556649, 1556650, 1556651, 1556652, 1556653, 1556654, 1556655 via cif-deposit CGI script. |
1556653.cif |
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Users of the data should acknowledge the original authors of the
structural data.