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Information card for entry 4514514
Preview
| Coordinates | 4514514.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | PFC-1 |
|---|---|
| Formula | C44 H26 O8 |
| Calculated formula | C44 H26 O8 |
| SMILES | c12ccc3c4c2c(ccc4c(cc3c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)c(cc1c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O |
| Title of publication | Novel Hierarchical Meso-Microporous Hydrogen-Bonded Organic Framework for Selective Separation of Acetylene and Ethylene versus Methane. |
| Authors of publication | Yin, Qi; Li, Yu-Lin; Li, Lan; Lü, Jian; Liu, Tian-Fu; Cao, Rong |
| Journal of publication | ACS applied materials & interfaces |
| Year of publication | 2019 |
| Journal volume | 11 |
| Journal issue | 19 |
| Pages of publication | 17823 - 17827 |
| a | 3.7703 ± 0.0002 Å |
| b | 27.5034 ± 0.0016 Å |
| c | 29.3675 ± 0.0016 Å |
| α | 90° |
| β | 92.841 ± 0.006° |
| γ | 90° |
| Cell volume | 3041.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 0.3 K |
| Ambient diffraction temperature | 100 ± 0.3 K |
| Number of distinct elements | 3 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | I 1 2/m 1 |
| Hall space group symbol | -I 2y |
| Residual factor for all reflections | 0.0799 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.175 |
| Weighted residual factors for all reflections included in the refinement | 0.1931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514514.cif |
| 219699 | 2019-10-28 | cif/ Adding structures of 4514514 via cif-deposit CGI script. |
4514514.cif |
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Users of the data should acknowledge the original authors of the
structural data.