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Information card for entry 2240593
Preview
| Coordinates | 2240593.cif |
|---|---|
| Structure factors | 2240593.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,4,5,6-Tetrafluoro-1,2-diiodobenzene‒tetraethyl ammonium chloride (2/1) |
|---|---|
| Formula | C20 H20 Cl F8 I4 N |
| Calculated formula | C20 H20 Cl F8 I4 N |
| SMILES | c1(c(F)c(F)c(c(c1I)F)F)I.CC[N+](CC)(CC)CC.[Cl-].c1(c(c(c(c(c1F)F)F)F)I)I |
| Title of publication | Crystal structure of tetraethylammonium chloride 3,4,5,6-tetrafluoro-1,2-diiodobenzene |
| Authors of publication | Viger-Gravel, Jasmine; Korobkov, Ilia; Bryce, David L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o319 - o320 |
| a | 7.893 ± 0.0006 Å |
| b | 16.8088 ± 0.0013 Å |
| c | 20.9962 ± 0.0016 Å |
| α | 90° |
| β | 97.803 ± 0.003° |
| γ | 90° |
| Cell volume | 2759.8 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.024 |
| Residual factor for significantly intense reflections | 0.0226 |
| Weighted residual factors for significantly intense reflections | 0.0686 |
| Weighted residual factors for all reflections included in the refinement | 0.0703 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240593.cif 2240593.hkl |
| 136385 | 2015-05-13 | cif/ hkl/ Adding structures of 2240593 via cif-deposit CGI script. |
2240593.cif 2240593.hkl |
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Users of the data should acknowledge the original authors of the
structural data.