Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4134114
Preview
| Coordinates | 4134114.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | o-phenanthroline / 1,4-diiodotetrafluorobenzene |
|---|---|
| Formula | C18 H8 F4 I2 N2 |
| Calculated formula | C18 H8 F4 I2 N2 |
| 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 | 4.5618 ± 0.0004 Å |
| b | 16.2462 ± 0.0015 Å |
| c | 24.088 ± 0.002 Å |
| α | 90° |
| β | 91.259 ± 0.01° |
| γ | 90° |
| Cell volume | 1784.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0763 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
4134114.cif |
| 247492 | 2020-02-04 | cif/ Adding structures of 4134114 via cif-deposit CGI script. |
4134114.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.