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Information card for entry 2108116
Preview
| Coordinates | 2108116.cif |
|---|---|
| Structure factors | 2108116.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H29 F4 I N2 O |
|---|---|
| Calculated formula | C24 H29 F4 I N2 O |
| SMILES | Ic1c(c(c(c(c1F)F)/N=N\c1ccc(cc1)OCCCCCCCCCCCC)F)F |
| Title of publication | Halogen bonding stabilizes a <i>cis</i>-azobenzene derivative in the solid state: a crystallographic study |
| Authors of publication | Saccone, Marco; Siiskonen, Antti; Fernandez-Palacio, Franisco; Priimagi, Arri; Terraneo, Giancarlo; Resnati, Giuseppe; Metrangolo, Pierangelo |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 227 - 233 |
| a | 8.5802 ± 0.0016 Å |
| b | 33.663 ± 0.005 Å |
| c | 8.752 ± 0.002 Å |
| α | 90° |
| β | 109.255 ± 0.016° |
| γ | 90° |
| Cell volume | 2386.5 ± 0.8 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0633 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0534 |
| Weighted residual factors for all reflections included in the refinement | 0.0587 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108116.cif 2108116.hkl |
| 199061 | 2017-07-25 | cif/ hkl/ Adding structures of 2108115, 2108116 via cif-deposit CGI script. |
2108116.cif 2108116.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.