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Information card for entry 2240557
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| Coordinates | 2240557.cif |
|---|---|
| Structure factors | 2240557.hkl |
| Original paper (by DOI) | HTML |
| Common name | Tetrabutylammonium bromide‒\ 1,2-diiodo-3,4,5,6-tetrafluorobenzene‒dichloromethane (2/2/1) |
|---|---|
| Chemical name | Tetrabutylammonium bromide‒1,2-diiodo-3,4,5,6-tetrafluorobenzene‒dichloromethane (2/2/1) |
| Formula | C45 H74 Br2 Cl2 F8 I4 N2 |
| Calculated formula | C45 H74 Br2 Cl2 F8 I4 N2 |
| SMILES | Ic1c(I)c(F)c(F)c(F)c1F.[Br-].[N+](CCCC)(CCCC)(CCCC)CCCC.C(Cl)Cl |
| Title of publication | Crystal structure of tetrabutylammonium bromide‒1,2-diiodo-3,4,5,6-tetrafluorobenzene‒dichloromethane (2/2/1) |
| 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 | o286 - o287 |
| a | 13.1654 ± 0.0003 Å |
| b | 15.0483 ± 0.0003 Å |
| c | 16.2559 ± 0.0004 Å |
| α | 66.668 ± 0.001° |
| β | 84.654 ± 0.001° |
| γ | 80.842 ± 0.001° |
| Cell volume | 2917.9 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0322 |
| Residual factor for significantly intense reflections | 0.0237 |
| Weighted residual factors for significantly intense reflections | 0.0533 |
| Weighted residual factors for all reflections included in the refinement | 0.0569 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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 |
2240557.cif 2240557.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240557.cif 2240557.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240557.cif 2240557.hkl |
| 135211 | 2015-04-10 | cif/ hkl/ Adding structures of 2240557 via cif-deposit CGI script. |
2240557.cif 2240557.hkl |
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Users of the data should acknowledge the original authors of the
structural data.