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Information card for entry 1556397
Preview
| Coordinates | 1556397.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C66 H60 O10 |
|---|---|
| Calculated formula | C66 H60 O10 |
| SMILES | COc1c(c(c2Cc3ccc4C5c6ccc(Cc7c(c(c(c(Cc8ccc9C%10c%11ccc(Cc1c2)c(OC)c%11C(c1c%10cccc1)c9c8OC)c7)OC)OC)OC)c(OC)c6C(c1c5cccc1)c4c3OC)OC)OC |
| 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 | 11.429 ± 0.002 Å |
| b | 11.955 ± 0.002 Å |
| c | 12.714 ± 0.003 Å |
| α | 72.18 ± 0.03° |
| β | 70.44 ± 0.03° |
| γ | 70.84 ± 0.03° |
| Cell volume | 1508.2 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.1111 |
| Residual factor for significantly intense reflections | 0.0974 |
| Weighted residual factors for significantly intense reflections | 0.2766 |
| Weighted residual factors for all reflections included in the refinement | 0.2907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1556397.cif |
| 244433 | 2019-11-28 | cif/ Adding structures of 1556395, 1556396, 1556397, 1556398, 1556399 via cif-deposit CGI script. |
1556397.cif |
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Users of the data should acknowledge the original authors of the
structural data.