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Information card for entry 4131966
Preview
| Coordinates | 4131966.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H14 N4 O8 S |
|---|---|
| Calculated formula | C12 H14 N4 O8 S |
| SMILES | c1(ccc(cc1)S(=O)(=O)[O-])N(=O)=O.c1(cc(ccc1N)[NH3+])N(=O)=O.O |
| 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 | 7.017 ± 0.005 Å |
| b | 17.287 ± 0.005 Å |
| c | 12.578 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 94.34 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 1521.4 ± 1.3 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0634 |
| Residual factor for significantly intense reflections | 0.0611 |
| Weighted residual factors for significantly intense reflections | 0.1689 |
| Weighted residual factors for all reflections included in the refinement | 0.1728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
4131966.cif |
| 242031 | 2019-11-25 | cif/ Adding structures of 4131961, 4131962, 4131963, 4131964, 4131965, 4131966 via cif-deposit CGI script. |
4131966.cif |
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Users of the data should acknowledge the original authors of the
structural data.