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Information card for entry 1551546
Preview
| Coordinates | 1551546.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H54 N2 O3 |
|---|---|
| Calculated formula | C43 H54 N2 O3 |
| SMILES | CCCCCCc1cc2CN3c4c(cc(c5c(C(=O)Oc6ccc(cc6)CCCCCCC)cccc5C)cc4)CN(C3)c2cc1.CO |
| Title of publication | How much do van der Waals dispersion forces contribute to molecular recognition in solution? |
| Authors of publication | Lixu Yang; Catherine Adam; Gary S. Nichol; Scott L. Cockroft |
| Journal of publication | Nature Chemistry |
| Year of publication | 2013 |
| Journal volume | 5 |
| Pages of publication | 1006 - 1010 |
| a | 9.414 ± 0.0002 Å |
| b | 9.4615 ± 0.0002 Å |
| c | 23.4843 ± 0.0005 Å |
| α | 87.8308 ± 0.0017° |
| β | 79.2432 ± 0.0018° |
| γ | 63.911 ± 0.002° |
| Cell volume | 1843.3 ± 0.08 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0675 |
| Residual factor for significantly intense reflections | 0.0656 |
| Weighted residual factors for significantly intense reflections | 0.1689 |
| Weighted residual factors for all reflections included in the refinement | 0.1706 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216156 (current) | 2019-06-20 | cif/ Adding structures of 1551546 via cif-deposit CGI script. |
1551546.cif |
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Users of the data should acknowledge the original authors of the
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