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Information card for entry 7058127
Preview
| Coordinates | 7058127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-[4-(2-naphthyl)pyridinium-1-yl]propane-1-sulfonate,benzene and water solvate |
|---|---|
| Formula | C21 H24 N O5 S |
| Calculated formula | C21 H24 N O5 S |
| Title of publication | Self-assembly of cucurbiturils and cyclodextrins to supramolecular millstones with naphthalene derivatives capable of translocations in the host cavities |
| Authors of publication | Vedernikov, Artem I.; Lobova, Natalia A.; Kuzmina, Lyudmila G.; Fomina, Marina V.; Strelenko, Yuri A.; Howard, Judith A. K.; Gromov, Sergey P. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2019 |
| Journal volume | 43 |
| Journal issue | 9 |
| Pages of publication | 3673 - 3689 |
| a | 8.2091 ± 0.0003 Å |
| b | 9.6979 ± 0.0004 Å |
| c | 13.7643 ± 0.0005 Å |
| α | 72.984 ± 0.001° |
| β | 84.057 ± 0.001° |
| γ | 65.762 ± 0.001° |
| Cell volume | 955.28 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0422 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7058127.cif |
| 301442 | 2025-08-04 | Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
7058127.cif |
| 213309 | 2019-01-25 | cif/ Adding structures of 7058123, 7058124, 7058125, 7058126, 7058127, 7058128, 7058129 via cif-deposit CGI script. |
7058127.cif |
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Users of the data should acknowledge the original authors of the
structural data.