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Information card for entry 4131972
Preview
| Coordinates | 4131972.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H23 N3 O5 S |
|---|---|
| Calculated formula | C20 H23 N3 O5 S |
| SMILES | c1(ccccc1N)S(=O)(=O)[O-].c1(c(cc(cc1)c1cc(c(cc1)[NH3+])OC)OC)N |
| Title of publication | Porosity Prediction through Hydrogen Bonding in Covalent Organic Frameworks. |
| Authors of publication | Karak, Suvendu; Kumar, Sushil; Pachfule, Pradip; Banerjee, Rahul |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 15 |
| Pages of publication | 5138 - 5145 |
| a | 14.5751 ± 0.0006 Å |
| b | 7.3814 ± 0.0003 Å |
| c | 18.0511 ± 0.0008 Å |
| α | 90° |
| β | 92.517 ± 0.004° |
| γ | 90° |
| Cell volume | 1940.15 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0538 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4131972.cif |
| 242032 | 2019-11-25 | cif/ Adding structures of 4131967, 4131968, 4131969, 4131970, 4131971, 4131972, 4131973, 4131974, 4131975, 4131976, 4131977 via cif-deposit CGI script. |
4131972.cif |
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Users of the data should acknowledge the original authors of the
structural data.