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Information card for entry 2107961
Preview
| Coordinates | 2107961.cif |
|---|---|
| Structure factors | 2107961.hkl |
| Original paper (by DOI) | HTML |
| Formula | C42 H76 Br2 O2 |
|---|---|
| Calculated formula | C42 H76 Br2 O2 |
| SMILES | Brc1c(Br)cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c1 |
| Title of publication | Br···Br and van der Waals interactions along a homologous series: crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes |
| Authors of publication | Suarez, Sebastián A.; Muller, Federico; Gutiérrez Suburu, Matías E.; Fonrouge, Ana; Baggio, Ricardo F.; Cukiernik, Fabio D. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 693 - 701 |
| a | 110.75 ± 0.005 Å |
| b | 8.2292 ± 0.0003 Å |
| c | 9.1539 ± 0.0003 Å |
| α | 90° |
| β | 92.268 ± 0.002° |
| γ | 90° |
| Cell volume | 8336.2 ± 0.6 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1329 |
| Residual factor for significantly intense reflections | 0.1132 |
| Weighted residual factors for significantly intense reflections | 0.2814 |
| Weighted residual factors for all reflections included in the refinement | 0.2923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186966 (current) | 2016-10-05 | cif/ Updating files of 2107958, 2107959, 2107960, 2107961 Original log message: Adding full bibliography for 2107958--2107961.cif. |
2107961.cif 2107961.hkl |
| 186604 | 2016-09-17 | cif/ hkl/ Adding structures of 2107958, 2107959, 2107960, 2107961 via cif-deposit CGI script. |
2107961.cif 2107961.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.