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Information card for entry 4124343
Preview
| Coordinates | 4124343.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H32 N20 |
|---|---|
| Calculated formula | C38 H32 N20 |
| SMILES | c1(nc(c2ccc(cc2)C(=C(c2ccc(c3nc(nc(n3)N)N)cc2)\c2ccc(c3nc(nc(n3)N)N)cc2)/c2ccc(c3nc(nc(n3)N)N)cc2)nc(n1)N)N |
| Title of publication | A Flexible Microporous Hydrogen-Bonded Organic Framework for Gas Sorption and Separation. |
| Authors of publication | Wang, Hailong; Li, Bin; Wu, Hui; Hu, Tong-Liang; Yao, Zizhu; Zhou, Wei; Xiang, Shengchang; Chen, Banglin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 31 |
| Pages of publication | 9963 - 9970 |
| a | 21.647 ± 0.0005 Å |
| b | 22.0832 ± 0.0005 Å |
| c | 14.1759 ± 0.0003 Å |
| α | 90° |
| β | 92.692 ± 0.002° |
| γ | 90° |
| Cell volume | 6769.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 0.16 K |
| Ambient diffraction temperature | 100 ± 0.16 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0661 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1718 |
| Weighted residual factors for all reflections included in the refinement | 0.1769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4124343.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4124343.cif |
| 154245 | 2015-09-04 | cif/ Adding structures of 4124343 via cif-deposit CGI script. |
4124343.cif |
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Users of the data should acknowledge the original authors of the
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