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Information card for entry 1552024
Preview
| Coordinates | 1552024.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H20 F3 N5 O4 S |
|---|---|
| Calculated formula | C24 H20 F3 N5 O4 S |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.O(c1c(C#Cc2ccncc2)cccc1C#Cc1ccncc1)CCNC(=[NH2+])N |
| Title of publication | Self-assembled nanospheres with multiple endohedral binding sites pre-organize catalysts and substrates for highly efficient reactions |
| Authors of publication | Qi-Qiang Wang; Sergio Gonell; Stefan H. A. M. Leenders; Maximilian Durr; Ivana Ivanovic-Burmazovic; Joost N. H. Reek |
| Journal of publication | Nature Chemistry |
| Year of publication | 2016 |
| Journal volume | 8 |
| Pages of publication | 225 - 230 |
| a | 11.8433 ± 0.0014 Å |
| b | 16.994 ± 0.002 Å |
| c | 12.4738 ± 0.0014 Å |
| α | 90° |
| β | 102.967 ± 0.003° |
| γ | 90° |
| Cell volume | 2446.5 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0584 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1038 |
| Weighted residual factors for all reflections included in the refinement | 0.1176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.912 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1552024.cif |
| 216833 | 2019-07-08 | cif/ Adding structures of 1552024 via cif-deposit CGI script. |
1552024.cif |
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Users of the data should acknowledge the original authors of the
structural data.