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Information card for entry 4134116
Preview
| Coordinates | 4134116.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,3,5,6-tetramethylpyrazine / 1,4-diiodotetrafluorobenzene |
|---|---|
| Chemical name | 2,3,5,6-tetramethylpyrazine / 1,4-diiodotetrafluorobenzene |
| Formula | C14 H12 F4 I2 N2 |
| Calculated formula | C14 H12 F4 I2 N2 |
| SMILES | c1(c(F)c(c(c(c1F)F)I)F)I.n1c(c(C)nc(c1C)C)C |
| Title of publication | Supramolecular Modulation of Hybrid Perovskite Solar Cells via Bifunctional Halogen Bonding Revealed by Two-Dimensional <sup>19</sup>F Solid-State NMR Spectroscopy. |
| Authors of publication | Ruiz-Preciado, Marco A; Kubicki, Dominik J.; Hofstetter, Albert; McGovern, Lucie; Futscher, Moritz H.; Ummadisingu, Amita; Gershoni-Poranne, Renana; Zakeeruddin, Shaik M.; Ehrler, Bruno; Emsley, Lyndon; Milić, Jovana V; Grätzel, Michael |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 3 |
| Pages of publication | 1645 - 1654 |
| a | 11.0573 ± 0.0004 Å |
| b | 5.7031 ± 0.0002 Å |
| c | 14.0136 ± 0.0006 Å |
| α | 90° |
| β | 106.908 ± 0.003° |
| γ | 90° |
| Cell volume | 845.51 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0586 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0675 |
| Weighted residual factors for all reflections included in the refinement | 0.0785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| 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. |
4134116.cif |
| 247494 | 2020-02-04 | cif/ Adding structures of 4134116 via cif-deposit CGI script. |
4134116.cif |
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