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Information card for entry 7218474
Preview
| Coordinates | 7218474.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (1R,2R)-1,2-diphenyl-1,2-bis (2,3,5,6-tetrafluoro-4-iodophenoxy)ethane |
|---|---|
| Formula | C26 H12 F8 I2 O2 |
| Calculated formula | C26 H12 F8 I2 O2 |
| SMILES | Ic1c(F)c(F)c(O[C@H](c2ccccc2)[C@H](Oc2c(F)c(F)c(I)c(F)c2F)c2ccccc2)c(F)c1F |
| Title of publication | Halogen-bonded halide networks from chiral neutral spacers |
| Authors of publication | Lieffrig, Julien; Niassy, Arnode G.; Jeannin, Olivier; Fourmigué, Marc |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 1 |
| Pages of publication | 50 |
| a | 8.0352 ± 0.0002 Å |
| b | 16.1215 ± 0.0003 Å |
| c | 20.0537 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2597.75 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1216 |
| Weighted residual factors for all reflections included in the refinement | 0.1269 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218474.cif |
| 180515 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/84. |
7218474.cif |
| 130989 | 2015-02-04 | cif/ Updating files of 7218474, 7218475, 7218476, 7218477, 7218478, 7218479 Original log message: Adding full bibliography for 7218474--7218479.cif. |
7218474.cif |
| 125340 | 2014-10-15 | cif/ Adding structures of 7218474, 7218475, 7218476, 7218477, 7218478, 7218479 via cif-deposit CGI script. |
7218474.cif |
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Users of the data should acknowledge the original authors of the
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