Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4130847
Preview
| Coordinates | 4130847.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H17 N O6 |
|---|---|
| Calculated formula | C24 H17 N O6 |
| SMILES | O(C(=O)c1ccc(cc1)C#Cc1c(N(=O)=O)cc(c2ccc(cc2)C(=O)OC)cc1)C |
| Title of publication | Establishing Porosity Gradients within Metal-Organic Frameworks Using Partial Postsynthetic Ligand Exchange. |
| Authors of publication | Liu, Chong; Zeng, Chenjie; Luo, Tian-Yi; Merg, Andrea D.; Jin, Rongchao; Rosi, Nathaniel L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 37 |
| Pages of publication | 12045 - 12048 |
| a | 7.417 ± 0.0004 Å |
| b | 10.589 ± 0.0006 Å |
| c | 25.5745 ± 0.0016 Å |
| α | 90° |
| β | 93.439 ± 0.005° |
| γ | 90° |
| Cell volume | 2005 ± 0.2 Å3 |
| Cell temperature | 240 ± 2 K |
| Ambient diffraction temperature | 240 ± 2 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 | 0.1296 |
| Residual factor for significantly intense reflections | 0.094 |
| Weighted residual factors for significantly intense reflections | 0.2302 |
| Weighted residual factors for all reflections included in the refinement | 0.2448 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.538 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130847.cif |
| 241206 | 2019-11-25 | cif/ Adding structures of 4130847 via cif-deposit CGI script. |
4130847.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.