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Information card for entry 1560718
Preview
| Coordinates | 1560718.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H38 Cl6 N8 S6 |
|---|---|
| Calculated formula | C38 H38 Cl6 N8 S6 |
| SMILES | s1c2C=NCCN3CCN=Cc4sc5sc(cc5c4)C=NCCN(CCN=Cc4sc1c(c4)c2)CCN=Cc1sc2sc(cc2c1)C=NCC3.ClC(Cl)Cl.ClC(Cl)Cl |
| Title of publication | Selective adsorptive separation of cyclohexane over benzene using thienothiophene cages |
| Authors of publication | Ding, Yanjun; Alimi, Lukman O.; Moosa, Basem; Maaliki, Carine; Jacquemin, Johan; Huang, Feihe; Khashab, Niveen M. |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 14 |
| Pages of publication | 5315 - 5318 |
| a | 10.2559 ± 0.0003 Å |
| b | 15.7584 ± 0.0005 Å |
| c | 16.1989 ± 0.0006 Å |
| α | 67.534 ± 0.001° |
| β | 71.56 ± 0.001° |
| γ | 75.75 ± 0.001° |
| Cell volume | 2271.55 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0533 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.139 |
| Weighted residual factors for all reflections included in the refinement | 0.1418 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1560718.cif |
| 265924 | 2021-06-05 | cif/ Updating files of 1560718, 1560719, 1560720 Original log message: Adding full bibliography for 1560718--1560720.cif. |
1560718.cif |
| 262316 | 2021-02-28 | cif/ Adding structures of 1560718, 1560719, 1560720 via cif-deposit CGI script. |
1560718.cif |
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Users of the data should acknowledge the original authors of the
structural data.