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Information card for entry 4131446
Preview
| Coordinates | 4131446.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C136 H181 Br2 N O12 |
|---|---|
| Calculated formula | C136 H181 Br2 N 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 | 15.4629 ± 0.0001 Å |
| b | 18.2211 ± 0.0001 Å |
| c | 46.7056 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 13159.3 ± 0.14 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 | 0.0568 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1294 |
| Weighted residual factors for all reflections included in the refinement | 0.1361 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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 |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131446.cif |
| 241644 | 2019-11-25 | cif/ Adding structures of 4131446 via cif-deposit CGI script. |
4131446.cif |
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Users of the data should acknowledge the original authors of the
structural data.