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Information card for entry 4503240
Preview
| Coordinates | 4503240.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | C6F3I3,Bu4NBr |
|---|---|
| Chemical name | 1,3,5-trifluoro-2,4,6-triiodobenzene,tetrabutylammonium bromide |
| Formula | C22 H36 Br F3 I3 N |
| Calculated formula | C22 H36 Br F3 I3 N |
| Title of publication | Halogen Bonding Interactions ofsym-Triiodotrifluorobenzene with Halide Anions: A Combined Structural and Theoretical Study |
| Authors of publication | Triguero, Sonia; Llusar, Rosa; Polo, Victor; Fourmigué, Marc |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 7 |
| Pages of publication | 2241 |
| a | 10.98 ± 0.0005 Å |
| b | 12.627 ± 0.0006 Å |
| c | 20.8445 ± 0.0009 Å |
| α | 90° |
| β | 94.262 ± 0.001° |
| γ | 90° |
| Cell volume | 2882 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503240.cif |
| 179563 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/32. |
4503240.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503240.cif |
| 41436 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503240 via cif-deposit CGI script. |
4503240.cif |
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Users of the data should acknowledge the original authors of the
structural data.