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Information card for entry 1556396
Preview
| Coordinates | 1556396.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C68 H62 Cl6 O8 |
|---|---|
| Calculated formula | C68 H62 Cl6 O8 |
| Title of publication | Triptycene-derived calix[6]arene analogues: synthesis, structure and complexation with paraquat derivatives |
| Authors of publication | Xia, Yu-Xiang; Xie, Tao; Han, Ying; Chen, Chuan-Feng |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2014 |
| Journal volume | 1 |
| Journal issue | 2 |
| Pages of publication | 140 |
| a | 11.466 ± 0.002 Å |
| b | 11.708 ± 0.002 Å |
| c | 13.256 ± 0.003 Å |
| α | 69.828 ± 0.009° |
| β | 73.892 ± 0.009° |
| γ | 72.609 ± 0.009° |
| Cell volume | 1563.5 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0925 |
| Residual factor for significantly intense reflections | 0.0849 |
| Weighted residual factors for significantly intense reflections | 0.2311 |
| Weighted residual factors for all reflections included in the refinement | 0.2403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1556396.cif |
| 244433 | 2019-11-28 | cif/ Adding structures of 1556395, 1556396, 1556397, 1556398, 1556399 via cif-deposit CGI script. |
1556396.cif |
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Users of the data should acknowledge the original authors of the
structural data.