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Information card for entry 7108881
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| Coordinates | 7108881.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cucurbit(6)uril/dimerized adrenaline inclusion complex |
|---|---|
| Formula | C72 H134 Cl6 N28 O44 |
| Calculated formula | C72 H125.192 Cl6 N28 O43.61 |
| Title of publication | Kinetic trapping of the host-guest association intermediate and its transformation into a thermodynamic inclusion complex |
| Authors of publication | Oksana Danylyuk; Vladimir P. Fedin; Volodymyr Sashuk |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2013 |
| Journal volume | 49 |
| Journal issue | 18 |
| Pages of publication | 1859 - 1861 |
| a | 12.7909 ± 0.0002 Å |
| b | 14.3424 ± 0.0002 Å |
| c | 15.1838 ± 0.0003 Å |
| α | 79.1383 ± 0.001° |
| β | 72.6759 ± 0.001° |
| γ | 73.2359 ± 0.001° |
| Cell volume | 2530.05 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0854 |
| Residual factor for significantly intense reflections | 0.0708 |
| Weighted residual factors for significantly intense reflections | 0.1837 |
| Weighted residual factors for all reflections included in the refinement | 0.1952 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
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