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Information card for entry 4132706
Preview
| Coordinates | 4132706.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C53 H64 O12 S2 |
|---|---|
| Calculated formula | C53 H64 O12 S2 |
| SMILES | O1CCSCCOCCOCCSCCOc2c3cc1c(c2)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)C3 |
| Title of publication | pseudo[1]Catenane-Type Pillar[5]thiacrown Whose Planar Chiral Inversion is Triggered by Metal Cation and Controlled by Anion. |
| Authors of publication | Lee, Eunji; Ju, Huiyeong; Park, In-Hyeok; Jung, Jong Hwa; Ikeda, Mari; Kuwahara, Shunsuke; Habata, Yoichi; Lee, Shim Sung |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 30 |
| Pages of publication | 9669 - 9677 |
| a | 12.5633 ± 0.0002 Å |
| b | 18.6928 ± 0.0003 Å |
| c | 41.9876 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9860.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1154 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.1306 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4132706.cif |
| 242628 | 2019-11-26 | cif/ Adding structures of 4132704, 4132705, 4132706, 4132707, 4132708 via cif-deposit CGI script. |
4132706.cif |
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Users of the data should acknowledge the original authors of the
structural data.