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Information card for entry 4516535
Preview
| Coordinates | 4516535.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H38 N2 O10 S2 |
|---|---|
| Calculated formula | C24 H38 N2 O10 S2 |
| Title of publication | Supramolecular Recognition and Energy Frameworks in Host–Guest Complexes of 18-Crown-6 and Sulfonamides |
| Authors of publication | Shi, Ming W.; Thomas, Sajesh P.; Koutsantonis, George A.; Spackman, Mark A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 12 |
| Pages of publication | 5892 |
| a | 16.4214 ± 0.0005 Å |
| b | 9.4791 ± 0.0003 Å |
| c | 19.097 ± 0.0005 Å |
| α | 90° |
| β | 105.823 ± 0.003° |
| γ | 90° |
| Cell volume | 2860 ± 0.15 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| 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 | 0.0615 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516535.cif |
| 231368 | 2019-11-22 | cif/ Adding structures of 4516531, 4516532, 4516533, 4516534, 4516535 via cif-deposit CGI script. |
4516535.cif |
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Users of the data should acknowledge the original authors of the
structural data.