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Information card for entry 7056750
Preview
| Coordinates | 7056750.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H54 N6 |
|---|---|
| Calculated formula | C60 H54 N6 |
| Title of publication | Remarkably selective NH4+ binding and fluorescence sensing by tripodal tris(pyrazolyl) receptors derived from 1,3,5-triethylbenzene: structural and theoretical insights on the role of ion pairing |
| Authors of publication | Jonah, Tosin M.; Mathivathanan, Logesh; Morozov, Alexander N.; Mebel, Alexander M.; Raptis, Raphael G.; Kavallieratos, Konstantinos |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2017 |
| Journal volume | 41 |
| Journal issue | 24 |
| Pages of publication | 14835 - 14838 |
| a | 10.5434 ± 0.0004 Å |
| b | 12.4141 ± 0.0005 Å |
| c | 19.6118 ± 0.0008 Å |
| α | 94.867 ± 0.001° |
| β | 102.526 ± 0.001° |
| γ | 106.638 ± 0.001° |
| Cell volume | 2371.1 ± 0.16 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297.01 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1758 |
| Residual factor for significantly intense reflections | 0.0702 |
| Weighted residual factors for significantly intense reflections | 0.1483 |
| Weighted residual factors for all reflections included in the refinement | 0.1884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7056750.cif |
| 301442 | 2025-08-04 | Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
7056750.cif |
| 203228 | 2017-11-16 | cif/ Adding structures of 7056749, 7056750 via cif-deposit CGI script. |
7056750.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.