Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4128749
Preview
| Coordinates | 4128749.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H44 N8 O13 |
|---|---|
| Calculated formula | C60 H44 N8 O13 |
| SMILES | O=C1N2C(=O)c3cc(c4ccc5c(c4)C(=O)N(C5=O)CCN4CCN5C(=O)c6c(cc(c7ccc8c(C(=O)N(C8=O)CCN(CC2)CCN2C(=O)c8c(cc(c9ccc%10c(c9)C(=O)N(C%10=O)CC4)cc8)C2=O)c7)cc6)C5=O)ccc13.O |
| 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 | 18.6187 ± 0.0015 Å |
| b | 15.7648 ± 0.001 Å |
| c | 17.9841 ± 0.0011 Å |
| α | 90° |
| β | 103.318 ± 0.007° |
| γ | 90° |
| Cell volume | 5136.7 ± 0.6 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.1983 |
| Residual factor for significantly intense reflections | 0.0908 |
| Weighted residual factors for significantly intense reflections | 0.172 |
| Weighted residual factors for all reflections included in the refinement | 0.2233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation probe | x-ray |
| 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. |
4128749.cif |
| 221819 | 2019-11-03 | cif/ Adding structures of 4128749 via cif-deposit CGI script. |
4128749.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.