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Information card for entry 4130944
Preview
| Coordinates | 4130944.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H9 B F5 I O4 |
|---|---|
| Calculated formula | C10 H9 B F5 I O4 |
| SMILES | [I](OC(=O)CF)(OC(=[O][B](F)(F)F)CF)c1ccccc1 |
| Title of publication | Acid Activation in Phenyliodine Dicarboxylates: Direct Observation, Structures, and Implications. |
| Authors of publication | Izquierdo, Susana; Essafi, Stéphanie; Del Rosal, Iker; Vidossich, Pietro; Pleixats, Roser; Vallribera, Adelina; Ujaque, Gregori; Lledós, Agustí; Shafir, Alexandr |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 39 |
| Pages of publication | 12747 - 12750 |
| a | 5.4807 ± 0.0017 Å |
| b | 9.086 ± 0.003 Å |
| c | 14.021 ± 0.004 Å |
| α | 78.903 ± 0.01° |
| β | 81.424 ± 0.011° |
| γ | 89.698 ± 0.01° |
| Cell volume | 677.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1269 |
| Residual factor for significantly intense reflections | 0.1125 |
| Weighted residual factors for significantly intense reflections | 0.2796 |
| Weighted residual factors for all reflections included in the refinement | 0.2866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.185 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130944.cif |
| 241277 | 2019-11-25 | cif/ Adding structures of 4130944 via cif-deposit CGI script. |
4130944.cif |
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Users of the data should acknowledge the original authors of the
structural data.