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Information card for entry 4120638
Preview
| Coordinates | 4120638.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H30 B F10 O P |
|---|---|
| Calculated formula | C34 H30 B F10 O P |
| SMILES | P1(=[O][B](CCCC1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Internal Adduct Formation of Active Intramolecular C4-bridged Frustrated Phosphane/Borane Lewis Pairs. |
| Authors of publication | Wang, Xiaowu; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 8 |
| Pages of publication | 3293 |
| a | 10.2513 ± 0.0002 Å |
| b | 10.7475 ± 0.0002 Å |
| c | 14.2965 ± 0.0003 Å |
| α | 91.802 ± 0.001° |
| β | 101.483 ± 0.001° |
| γ | 93.419 ± 0.001° |
| Cell volume | 1539.34 ± 0.05 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 | 0.0675 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.185 |
| Weighted residual factors for all reflections included in the refinement | 0.1876 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120638.cif |
| 178983 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06. |
4120638.cif |
| 106637 | 2014-03-15 | cif/ Adding structures of 4120635, 4120636, 4120637, 4120638, 4120639, 4120640, 4120641, 4120642, 4120643, 4120644, 4120645, 4120646 via cif-deposit CGI script. |
4120638.cif |
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Users of the data should acknowledge the original authors of the
structural data.