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Information card for entry 4128508
Preview
| Coordinates | 4128508.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H25 Cl4 N9 O9 |
|---|---|
| Calculated formula | C44 H25 Cl4 N9 O9 |
| SMILES | O1c2nc(nc(Oc3cc4Oc5nc(nc(Oc6cc1cc(Oc1nc(Oc(c4)c3)nc(n1)c1ccc(cc1)C=O)c6)n5)c1ccc(cc1)C=O)n2)c1ccc(cc1)C=O.ClCCl.ClCCl |
| Title of publication | Cage Based Crystalline Covalent Organic Frameworks. |
| Authors of publication | Ma, Jian-Xin; Li, Jian; Chen, Yi-Fan; Ning, Rui; Ao, Yu-Fei; Liu, Jun-Min; Sun, Junliang; Wang, De-Xian; Wang, Qi-Qiang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 9 |
| Pages of publication | 3843 - 3848 |
| a | 12.538 ± 0.003 Å |
| b | 18.879 ± 0.004 Å |
| c | 19.6252 ± 0.0019 Å |
| α | 91.044 ± 0.001° |
| β | 105.987 ± 0.003° |
| γ | 106.771 ± 0.002° |
| Cell volume | 4251.6 ± 1.4 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 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 | 0.1198 |
| Residual factor for significantly intense reflections | 0.1015 |
| Weighted residual factors for significantly intense reflections | 0.2168 |
| Weighted residual factors for all reflections included in the refinement | 0.2294 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
| Diffraction radiation wavelength | 0.710747 Å |
| Diffraction radiation type | MoKα |
| 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. |
4128508.cif |
| 221590 | 2019-11-03 | cif/ Adding structures of 4128508 via cif-deposit CGI script. |
4128508.cif |
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Users of the data should acknowledge the original authors of the
structural data.