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Information card for entry 4128750
Preview
| Coordinates | 4128750.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C62 H46 Cl4 N8 O12 |
|---|---|
| Calculated formula | C62 H46 Cl4 N8 O12 |
| SMILES | ClCCl.ClCCl.O=C1c2c3ccc(c4cc5C(=O)N(C(=O)c5cc4)CCN4CCN5C(=O)c6cc(c7cc8C(=O)N(C(=O)c8cc7)CCN(CCN7C(=O)c8cc(c9cc%10c(C(=O)N(C%10=O)CC4)cc9)ccc8C7=O)CCN1C3=O)ccc6C5=O)c2 |
| Title of publication | Soft Porous Crystal Based upon Organic Cages That Exhibit Guest-Induced Breathing and Selective Gas Separation. |
| Authors of publication | Wang, Zhifang; Sikdar, Nivedita; Wang, Shi-Qiang; Li, Xia; Yu, Meihui; Bu, Xian-He; Chang, Ze; Zou, Xiaolong; Chen, Yao; Cheng, Peng; Yu, Kuang; Zaworotko, Michael J.; Zhang, Zhenjie |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 23 |
| Pages of publication | 9408 - 9414 |
| a | 20.7759 ± 0.0007 Å |
| b | 15.7504 ± 0.0006 Å |
| c | 18.2205 ± 0.0006 Å |
| α | 90° |
| β | 97.372 ± 0.003° |
| γ | 90° |
| Cell volume | 5913 ± 0.4 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0976 |
| Residual factor for significantly intense reflections | 0.0691 |
| Weighted residual factors for significantly intense reflections | 0.1728 |
| Weighted residual factors for all reflections included in the refinement | 0.1879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 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. |
4128750.cif |
| 221820 | 2019-11-03 | cif/ Adding structures of 4128750 via cif-deposit CGI script. |
4128750.cif |
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