Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7218477
Preview
| Coordinates | 7218477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6,6'-(((2R,3R)-butane-2,3-diyl)bis(oxy)) bis(1,2,4,5-tetrafluoro-3-iodobenzene), tetraethylammonium bromide |
|---|---|
| Formula | C24 H28 Br F8 I2 N O2 |
| Calculated formula | C24 H28 Br F8 I2 N O2 |
| SMILES | [Br-].Ic1c(F)c(F)c(O[C@@H]([C@H](Oc2c(F)c(F)c(I)c(F)c2F)C)C)c(F)c1F.[N+](CC)(CC)(CC)CC |
| 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 | 13.2765 ± 0.0002 Å |
| b | 15.9187 ± 0.0002 Å |
| c | 14.6917 ± 0.0002 Å |
| α | 90° |
| β | 102.437 ± 0.008° |
| γ | 90° |
| Cell volume | 3032.15 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0832 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0658 |
| Weighted residual factors for all reflections included in the refinement | 0.0888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| 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. |
7218477.cif |
| 182989 | 2016-05-17 | Fixing some Z values and formulae |
7218477.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. |
7218477.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. |
7218477.cif |
| 125340 | 2014-10-15 | cif/ Adding structures of 7218474, 7218475, 7218476, 7218477, 7218478, 7218479 via cif-deposit CGI script. |
7218477.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.