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Information card for entry 7055070
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| Coordinates | 7055070.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (E)-(3,3-diethoxy-1,2-diiodoprop-1-en-1-yl)benzene |
|---|---|
| Formula | C13 H16 I2 O2 |
| Calculated formula | C13 H16 I2 O2 |
| SMILES | IC(=C(\I)c1ccccc1)\C(OCC)OCC |
| Title of publication | Halogen bonding in the crystal structures of 1,2-diiodo alkenes |
| Authors of publication | Hettstedt, Christina; Mayer, Peter; Karaghiosoff, Konstantin |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 11 |
| Pages of publication | 8522 |
| a | 10.7818 ± 0.0007 Å |
| b | 10.2566 ± 0.0006 Å |
| c | 14.5072 ± 0.0009 Å |
| α | 90° |
| β | 109.917 ± 0.007° |
| γ | 90° |
| Cell volume | 1508.32 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0593 |
| Weighted residual factors for all reflections included in the refinement | 0.0656 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7055070.cif |
| 171310 | 2015-12-09 | cif/ Updating files of 7055070, 7055071, 7055072, 7055073, 7055074, 7055075, 7055076, 7055077, 7055078 Original log message: Adding full bibliography for 7055070--7055078.cif. |
7055070.cif |
| 153572 | 2015-08-21 | cif/ Adding structures of 7055070, 7055071, 7055072, 7055073, 7055074, 7055075, 7055076, 7055077, 7055078 via cif-deposit CGI script. |
7055070.cif |
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Users of the data should acknowledge the original authors of the
structural data.