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Information card for entry 4130848
Preview
| Coordinates | 4130848.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H10 Br N O4 |
|---|---|
| Calculated formula | C16 H10 Br N O4 |
| SMILES | Brc1cc(N(=O)=O)c(cc1)C#Cc1ccc(C(=O)OC)cc1 |
| 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 | 3.9365 ± 0.0008 Å |
| b | 12.261 ± 0.002 Å |
| c | 15.859 ± 0.003 Å |
| α | 111.241 ± 0.013° |
| β | 91.027 ± 0.015° |
| γ | 91.753 ± 0.015° |
| Cell volume | 712.8 ± 0.2 Å3 |
| Cell temperature | 240 ± 2 K |
| Ambient diffraction temperature | 240 ± 2 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 | 0.0817 |
| Residual factor for significantly intense reflections | 0.0772 |
| Weighted residual factors for significantly intense reflections | 0.1923 |
| Weighted residual factors for all reflections included in the refinement | 0.1986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 241207 (current) | 2019-11-25 | cif/ Adding structures of 4130848 via cif-deposit CGI script. |
4130848.cif |
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Users of the data should acknowledge the original authors of the
structural data.