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Information card for entry 4125383
Preview
| Coordinates | 4125383.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H30 B F10 O2 P |
|---|---|
| Calculated formula | C45 H30 B F10 O2 P |
| SMILES | [PH+](c1c2c3c4c(c5O[B](Oc25)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cccc4ccc3cc1)(c1ccccc1)c1ccccc1.C(CCC)C |
| Title of publication | Reactions of Boron-Derived Radicals with Nucleophiles. |
| Authors of publication | Longobardi, Lauren E.; Zatsepin, Pavel; Korol, Roman; Liu, Lei; Grimme, Stefan; Stephan, Douglas W. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 1 |
| Pages of publication | 426 - 435 |
| a | 11.9389 ± 0.0006 Å |
| b | 12.3205 ± 0.0007 Å |
| c | 13.4662 ± 0.0007 Å |
| α | 75.071 ± 0.003° |
| β | 79.753 ± 0.003° |
| γ | 76.984 ± 0.003° |
| Cell volume | 1849.57 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0681 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1407 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
4125383.cif |
| 193473 | 2017-03-04 | cif/ Updating files of 4125374, 4125375, 4125376, 4125377, 4125378, 4125379, 4125380, 4125381, 4125382, 4125383, 4125384, 4125385 Original log message: Adding full bibliography for 4125374--4125385.cif. |
4125383.cif |
| 189612 | 2017-01-01 | cif/ Adding structures of 4125383 via cif-deposit CGI script. |
4125383.cif |
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Users of the data should acknowledge the original authors of the
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