Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1556647
Preview
| Coordinates | 1556647.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H18 B F10 N |
|---|---|
| Calculated formula | C26 H18 B F10 N |
| SMILES | [B](CC1=CCCCC1C=C)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[n]1ccccc1 |
| 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 | 16.8585 ± 0.0005 Å |
| b | 9.6751 ± 0.0003 Å |
| c | 15.4623 ± 0.0005 Å |
| α | 90° |
| β | 111.832 ± 0.001° |
| γ | 90° |
| Cell volume | 2341.14 ± 0.13 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0547 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| 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. |
1556647.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. |
1556647.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. |
1556647.cif |
| 245363 | 2019-12-19 | cif/ Adding structures of 1556647, 1556648, 1556649, 1556650, 1556651, 1556652, 1556653, 1556654, 1556655 via cif-deposit CGI script. |
1556647.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.