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Information card for entry 4080926
Preview
| Coordinates | 4080926.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | corannulene-bis(15-crown-5-ether)-rubidium) hexane solvate |
|---|---|
| Formula | C43 H57 O10 Rb |
| Calculated formula | C43 H57 O10 Rb |
| Title of publication | Tuning Binding of Rubidium Ions to Planar and Curved Negatively Charged π Surfaces |
| Authors of publication | Spisak, Sarah N.; Sumner, Natalie J.; Zabula, Alexander V.; Filatov, Alexander S.; Rogachev, Andrey Yu.; Petrukhina, Marina A. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 14 |
| Pages of publication | 3773 |
| a | 9.2731 ± 0.0011 Å |
| b | 24.259 ± 0.003 Å |
| c | 17.762 ± 0.002 Å |
| α | 90° |
| β | 94.705 ± 0.002° |
| γ | 90° |
| Cell volume | 3982.2 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0884 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1276 |
| Weighted residual factors for all reflections included in the refinement | 0.141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4080926.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4080926.cif |
| 87952 | 2013-08-27 | cif/ Adding structures of 4080926, 4080927, 4080928 via cif-deposit CGI script. |
4080926.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.