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Information card for entry 4130942
Preview
| Coordinates | 4130942.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H10 F6 I2 O7 S2 |
|---|---|
| Calculated formula | C14 H10 F6 I2 O7 S2 |
| SMILES | c1(ccccc1)[I](O[I](c1ccccc1)OS(=O)(C(F)(F)F)=O)OS(=O)(C(F)(F)F)=O |
| 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 | 21.9618 ± 0.0012 Å |
| b | 9.3625 ± 0.0005 Å |
| c | 22.1686 ± 0.0012 Å |
| α | 90° |
| β | 108.081 ± 0.0014° |
| γ | 90° |
| Cell volume | 4333.2 ± 0.4 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 | 0.0573 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0867 |
| Weighted residual factors for all reflections included in the refinement | 0.0941 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| 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. |
4130942.cif |
| 241274 | 2019-11-25 | cif/ Adding structures of 4130942 via cif-deposit CGI script. |
4130942.cif |
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Users of the data should acknowledge the original authors of the
structural data.