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Information card for entry 7228498
Preview
| Coordinates | 7228498.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cucurbit[6]uril/Gly-Trp exclusion complex |
|---|---|
| Formula | C49 H51 N27 O27.5 |
| Calculated formula | C49 H51 N27 O27.473 |
| Title of publication | Exploring cucurbit[6]uril-peptide interactions in the solid state: crystal structure of cucurbit[6]uril complexes with glycyl-containing dipeptides |
| Authors of publication | Danylyuk, Oksana |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 12.6736 ± 0.0002 Å |
| b | 15.6598 ± 0.0002 Å |
| c | 16.4846 ± 0.0003 Å |
| α | 90° |
| β | 108.761 ± 0.002° |
| γ | 90° |
| Cell volume | 3097.81 ± 0.09 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0668 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for significantly intense reflections | 0.1792 |
| Weighted residual factors for all reflections included in the refinement | 0.182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197874 (current) | 2017-06-16 | cif/ Adding structures of 7228495, 7228496, 7228497, 7228498 via cif-deposit CGI script. |
7228498.cif |
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