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Information card for entry 4135343
Preview
| Coordinates | 4135343.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C67 H86 O12 |
|---|---|
| Calculated formula | C67 H86 O12 |
| SMILES | o1c(ccc1C)C.o1c(ccc1C)C.O(c1cc2c(OCC)cc1Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)C2)CC |
| Title of publication | Selective Separation of Methylfuran and Dimethylfuran by Nonporous Adaptive Crystals of Pillararenes. |
| Authors of publication | Wu, Yitao; Zhou, Jiong; Li, Errui; Wang, Mengbin; Jie, Kecheng; Zhu, Huangtianzhi; Huang, Feihe |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 46 |
| Pages of publication | 19722 - 19730 |
| a | 13.5823 ± 0.0003 Å |
| b | 22.8453 ± 0.0006 Å |
| c | 20.4508 ± 0.0005 Å |
| α | 90° |
| β | 100.373 ± 0.001° |
| γ | 90° |
| Cell volume | 6242 ± 0.3 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170.02 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0608 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1311 |
| Weighted residual factors for all reflections included in the refinement | 0.1398 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| 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. |
4135343.cif |
| 259514 | 2020-12-04 | cif/ Updating files of 4135342, 4135343, 4135344, 4135345, 4135346, 4135347, 4135348, 4135349 Original log message: Adding full bibliography for 4135342--4135349.cif. |
4135343.cif |
| 259082 | 2020-11-11 | cif/ Adding structures of 4135343 via cif-deposit CGI script. |
4135343.cif |
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Users of the data should acknowledge the original authors of the
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