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Information card for entry 4131967
Preview
| Coordinates | 4131967.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H23 N5 O6 S2 |
|---|---|
| Calculated formula | C18 H23 N5 O6 S2 |
| SMILES | Cc1ccc(cc1)S(=O)(=O)[O-].c1c(N)[nH+]c([nH+]c1N)N.Cc1ccc(cc1)S(=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 | 11.6451 ± 0.0007 Å |
| b | 8.0014 ± 0.0004 Å |
| c | 22.6883 ± 0.0012 Å |
| α | 90° |
| β | 91.37 ± 0.005° |
| γ | 90° |
| Cell volume | 2113.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0705 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.167 |
| Weighted residual factors for all reflections included in the refinement | 0.1831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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. |
4131967.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. |
4131967.cif |
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Users of the data should acknowledge the original authors of the
structural data.