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Information card for entry 1544151
Preview
| Coordinates | 1544151.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H8 B2 F20 |
|---|---|
| Calculated formula | C29 H8 B2 F20 |
| SMILES | Fc1c(c(F)c(F)c(F)c1F)B1[C@@H](C[C@H]([C@@H]1c1c(F)c(F)c(F)c(F)c1F)C)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.Fc1c(c(F)c(F)c(F)c1F)B1[C@H](C[C@@H]([C@H]1c1c(F)c(F)c(F)c(F)c1F)C)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Geminal bis-borane formation by borane Lewis acid induced cyclopropyl rearrangement and its frustrated Lewis pair reaction with carbon dioxide. |
| Authors of publication | Liu, Yun-Lin; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 1097 - 1104 |
| a | 16.4031 ± 0.0016 Å |
| b | 6.7783 ± 0.0006 Å |
| c | 25.0981 ± 0.0019 Å |
| α | 90° |
| β | 98.45 ± 0.005° |
| γ | 90° |
| Cell volume | 2760.2 ± 0.4 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 | 0.1257 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.1248 |
| Weighted residual factors for all reflections included in the refinement | 0.1564 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544151.cif |
| 196357 | 2017-05-06 | cif/ Updating files of 1544149, 1544150, 1544151, 1544152, 1544153, 1544154, 1544155, 1544156 Original log message: Adding full bibliography for 1544149--1544156.cif. |
1544151.cif |
| 191505 | 2017-02-04 | cif/ Updating files of 1544149, 1544150, 1544151, 1544152, 1544153, 1544154, 1544155, 1544156 Original log message: Adding full bibliography for 1544149--1544156.cif. |
1544151.cif |
| 186615 | 2016-09-17 | cif/ Adding structures of 1544149, 1544150, 1544151, 1544152, 1544153, 1544154, 1544155, 1544156 via cif-deposit CGI script. |
1544151.cif |
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Users of the data should acknowledge the original authors of the
structural data.