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Information card for entry 1544153
Preview
| Coordinates | 1544153.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H39 B2 Cl2 F20 P |
|---|---|
| Calculated formula | C42 H39 B2 Cl2 F20 P |
| SMILES | ClCCl.[PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.Fc1c(c(F)c(F)c(F)c1F)[B]123[C@@H](C[C@H]([C@@H]1c1c(F)c(F)c(F)c(F)c1F)C)[B]2(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[H]3.ClCCl.[PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.Fc1c(c(F)c(F)c(F)c1F)[B]123[C@H](C[C@@H]([C@H]1c1c(F)c(F)c(F)c(F)c1F)C)[B]2(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[H]3 |
| 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 | 13.0097 ± 0.0005 Å |
| b | 21.1601 ± 0.0009 Å |
| c | 17.7134 ± 0.0007 Å |
| α | 90° |
| β | 110.035 ± 0.001° |
| γ | 90° |
| Cell volume | 4581.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0745 |
| Residual factor for significantly intense reflections | 0.0641 |
| Weighted residual factors for significantly intense reflections | 0.1575 |
| Weighted residual factors for all reflections included in the refinement | 0.1641 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1544153.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. |
1544153.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. |
1544153.cif |
| 186615 | 2016-09-17 | cif/ Adding structures of 1544149, 1544150, 1544151, 1544152, 1544153, 1544154, 1544155, 1544156 via cif-deposit CGI script. |
1544153.cif |
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Users of the data should acknowledge the original authors of the
structural data.