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Information card for entry 4128509
Preview
| Coordinates | 4128509.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C78 H62 N12 O7 |
|---|---|
| Calculated formula | C78 H62 N12 O7 |
| 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 | 13.9724 ± 0.0007 Å |
| b | 29.8124 ± 0.0009 Å |
| c | 16.4699 ± 0.0009 Å |
| α | 90° |
| β | 108.05 ± 0.006° |
| γ | 90° |
| Cell volume | 6522.9 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1556 |
| Residual factor for significantly intense reflections | 0.0823 |
| Weighted residual factors for significantly intense reflections | 0.1988 |
| Weighted residual factors for all reflections included in the refinement | 0.2385 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4128509.cif |
| 221591 | 2019-11-03 | cif/ Adding structures of 4128509 via cif-deposit CGI script. |
4128509.cif |
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Users of the data should acknowledge the original authors of the
structural data.