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Information card for entry 2108115
Preview
| Coordinates | 2108115.cif |
|---|---|
| Structure factors | 2108115.hkl |
| Original IUCr paper | HTML |
| Formula | C24 H29 F4 I N2 O |
|---|---|
| Calculated formula | C24 H29 F4 I N2 O |
| SMILES | Ic1c(F)c(F)c(/N=N/c2ccc(OCCCCCCCCCCCC)cc2)c(F)c1F |
| 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 | 7.4374 ± 0.0009 Å |
| b | 10.2935 ± 0.0012 Å |
| c | 16.536 ± 0.002 Å |
| α | 105.237 ± 0.01° |
| β | 101.641 ± 0.01° |
| γ | 95.607 ± 0.012° |
| Cell volume | 1181 ± 0.3 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0379 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0749 |
| Weighted residual factors for all reflections included in the refinement | 0.0795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199061 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2108115, 2108116 via cif-deposit CGI script. |
2108115.cif 2108115.hkl |
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Users of the data should acknowledge the original authors of the
structural data.