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Information card for entry 1544149
Preview
| Coordinates | 1544149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C47 H43 B2 Cl2 F20 P |
|---|---|
| Calculated formula | C47 H43 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]12(C(CCCc3ccccc3)[B]1(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[H]2)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 | 10.1634 ± 0.0002 Å |
| b | 14.7985 ± 0.0003 Å |
| c | 17.1628 ± 0.0004 Å |
| α | 96.74 ± 0.001° |
| β | 97.62 ± 0.001° |
| γ | 105.399 ± 0.001° |
| Cell volume | 2435.05 ± 0.09 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.09 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.1233 |
| Weighted residual factors for all reflections included in the refinement | 0.1407 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| 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. |
1544149.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. |
1544149.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. |
1544149.cif |
| 186615 | 2016-09-17 | cif/ Adding structures of 1544149, 1544150, 1544151, 1544152, 1544153, 1544154, 1544155, 1544156 via cif-deposit CGI script. |
1544149.cif |
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Users of the data should acknowledge the original authors of the
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