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Information card for entry 2105729
Preview
| Coordinates | 2105729.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C22 H8 F8 I2 N4 |
|---|---|
| Calculated formula | C22 H8 F8 I2 N4 |
| SMILES | n1ccc(cc1)c1ccncc1.Fc1c(/N=N/c2c(F)c(F)c(c(c2F)F)I)c(F)c(c(c1F)I)F |
| Title of publication | Azobenzene-based difunctional halogen-bond donor: towards the engineering of photoresponsive co-crystals |
| Authors of publication | Saccone, Marco; Terraneo, Giancarlo; Pilati, Tullio; Cavallo, Gabriella; Priimagi, Arri; Metrangolo, Pierangelo; Resnati, Giuseppe |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 149 - 156 |
| a | 5.9388 ± 0.001 Å |
| b | 8.293 ± 0.002 Å |
| c | 22.16 ± 0.004 Å |
| α | 90° |
| β | 95.371 ± 0.012° |
| γ | 90° |
| Cell volume | 1086.6 ± 0.4 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0318 |
| Residual factor for significantly intense reflections | 0.0235 |
| Weighted residual factors for significantly intense reflections | 0.0466 |
| Weighted residual factors for all reflections included in the refinement | 0.0495 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2105729.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105729.cif |
| 104227 | 2014-03-10 | cif/ hkl/ Adding structures of 2105727, 2105728, 2105729, 2105730 via cif-deposit CGI script. |
2105729.cif |
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Users of the data should acknowledge the original authors of the
structural data.