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Information card for entry 4131444
Preview
| Coordinates | 4131444.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C130.29 H171.82 Br0.38 F0.38 O12 |
|---|---|
| Calculated formula | C130.292 H171.82 Br0.382 F0.382 O12 |
| Title of publication | Dispersion and Halogen-Bonding Interactions: Binding of the Axial Conformers of Monohalo- and (±)-trans-1,2-Dihalocyclohexanes in Enantiopure Alleno-Acetylenic Cages. |
| Authors of publication | Gropp, Cornelius; Husch, Tamara; Trapp, Nils; Reiher, Markus; Diederich, François |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 35 |
| Pages of publication | 12190 - 12200 |
| a | 15.6223 ± 0.0002 Å |
| b | 18.7222 ± 0.0003 Å |
| c | 43.2981 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 12664 ± 0.3 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1199 |
| Residual factor for significantly intense reflections | 0.0771 |
| Weighted residual factors for significantly intense reflections | 0.1918 |
| Weighted residual factors for all reflections included in the refinement | 0.2152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 241642 (current) | 2019-11-25 | cif/ Adding structures of 4131444 via cif-deposit CGI script. |
4131444.cif |
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Users of the data should acknowledge the original authors of the
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