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Information card for entry 4129833
Preview
| Coordinates | 4129833.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 F4 I2 N2 |
|---|---|
| Calculated formula | C18 H18 F4 I2 N2 |
| SMILES | Ic1c(F)cccc1F.Ic1c(F)cccc1F.N12CCN(CC1)CC2 |
| Title of publication | Dynamic Characterization of Crystalline Supramolecular Rotors Assembled through Halogen Bonding. |
| Authors of publication | Catalano, Luca; Pérez-Estrada, Salvador; Terraneo, Giancarlo; Pilati, Tullio; Resnati, Giuseppe; Metrangolo, Pierangelo; Garcia-Garibay, Miguel A |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 49 |
| Pages of publication | 15386 - 15389 |
| a | 6.6183 ± 0.001 Å |
| b | 30.067 ± 0.005 Å |
| c | 10.0093 ± 0.0016 Å |
| α | 90° |
| β | 93.56 ± 0.02° |
| γ | 90° |
| Cell volume | 1987.9 ± 0.5 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0329 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0548 |
| Weighted residual factors for all reflections included in the refinement | 0.0563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.187 |
| 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. |
4129833.cif |
| 240486 | 2019-11-25 | cif/ Adding structures of 4129833 via cif-deposit CGI script. |
4129833.cif |
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Users of the data should acknowledge the original authors of the
structural data.