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Information card for entry 4135346
Preview
| Coordinates | 4135346.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C78 H100 O14 |
|---|---|
| Calculated formula | C78 H100 O14 |
| 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 | 12.8203 ± 0.0003 Å |
| b | 12.9026 ± 0.0003 Å |
| c | 12.9306 ± 0.0003 Å |
| α | 61.278 ± 0.001° |
| β | 73.375 ± 0.001° |
| γ | 78.559 ± 0.001° |
| Cell volume | 1792.62 ± 0.07 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 169.99 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 | 0.0578 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.147 |
| Weighted residual factors for all reflections included in the refinement | 0.1518 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
4135346.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. |
4135346.cif |
| 259085 | 2020-11-11 | cif/ Adding structures of 4135346 via cif-deposit CGI script. |
4135346.cif |
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Users of the data should acknowledge the original authors of the
structural data.