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Information card for entry 8000228
Preview
| Coordinates | 8000228.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H42 O6 |
|---|---|
| Calculated formula | C48 H42 O6 |
| SMILES | O(c1ccc(c2c(c(c(c(c2c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C |
| Title of publication | Toroidal Interaction and Propeller Chirality of Hexaarylbenzenes. Dynamic Domino Inversion Revealed by Combined Experimental and Theoretical Circular Dichroism Studies. |
| Authors of publication | Kosaka, Tomoyo; Inoue, Yoshihisa; Mori, Tadashi |
| Journal of publication | The journal of physical chemistry letters |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 5 |
| Pages of publication | 783 - 788 |
| a | 14.5496 ± 0.0009 Å |
| b | 25.3475 ± 0.0014 Å |
| c | 10.4535 ± 0.0007 Å |
| α | 90° |
| β | 100.915 ± 0.003° |
| γ | 90° |
| Cell volume | 3785.5 ± 0.4 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.218 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.846 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000228.cif |
| 177426 | 2016-03-04 | cif/ Updating files of 8000227, 8000228 Original log message: Adding full bibliography for 8000227--8000228.cif. |
8000228.cif |
| 176667 | 2016-02-18 | cif/ Adding structures of 8000228 via cif-deposit CGI script. |
8000228.cif |
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Users of the data should acknowledge the original authors of the
structural data.